N-(2-butyl-3-{4-[3-(dibutylamino)propoxy]benzoyl}-1-benzofuran-5-yl)methanesulfonamide hydrochloride

• ChemBase编号: 70496
• 分子式: C31H45ClN2O5S
• 平均质量: 593.2174
• 单一同位素质量: 592.27377123
• SMILES: CS(=O)(=O)Nc1cc2c(c(oc2cc1)CCCC)C(=O)c1ccc(cc1)OCCCN(CCCC)CCCC.Cl
• Canonical SMILES: CCCCc1oc2c(c1C(=O)c1ccc(cc1)OCCCN(CCCC)CCCC)cc(cc2)NS(=O)(=O)C.Cl
• InChI: InChI=1S/C31H44N2O5S.ClH/c1-5-8-12-29-30(27-23-25(32-39(4,35)36)15-18-28(27)38-29)31(34)24-13-16-26(17-14-24)37-22-11-21-33(19-9-6-2)20-10-7-3;/h13-18,23,32H,5-12,19-22H2,1-4H3;1H
• InChIKey: DWKVCQXJYURSIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-butyl-3-{4-[3-(dibutylamino)propoxy]benzoyl}-1-benzofuran-5-yl)methanesulfonamide hydrochloride
• IUPAC传统名: multaq hydrochloride
• 别名: N-(2-Butyl-3-(4-(3-(dibutylamino)propoxy)benzoyl)-benzofuran-5-yl)methanesulfonamide hydrochloride; Multaq; N-[2-butyl-3-[4-(3-dibutyl-aminopropoxy) benzoyl] methanesulfonamide hydrochloride; SR-33589B; Dronedarone hydrochloride; N-(2-butyl-3-{4-[3-(dibutylamino)propoxy]benzoyl}-1-benzofuran-5-yl)methanesulfonamide hydrochloride; N-(2-Butyl-3-(4-(3-(dibutylamino)propoxy)benzoyl)benzofuran-5-yl)methanesulfonamide hydrochloride; Dronedarone HCl (Multaq)

登记号

• CAS号: 141625-93-6
• MDL号: MFCD00914940
• PubChem SID: 162036211
• PubChem CID: 219025

理论计算性质

• Acid pKa: 9.08165
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7408729
• LogD (pH = 7.4): 3.9574606
• Log P: 5.277916
• 摩尔折射率: 158.1284 cm^3
• 极化性: 63.254486 Å^3
• 极化表面积: 88.85 Å^2
• 可自由旋转的化学键: 17
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: DMSO: >50 mg/mL
• 外观: white to off-white powder
• 疏水性(logP): 8.567

安全信息

• 保存注意事项: IRRITANT
• 德国WGK号: 3
• TSCA收录: false
• 保存温度: 2-8°C

药理学性质

• 作用靶点: Others

产品相关信息

• 纯度: ≥98% (HPLC); 95%; 95+%; 97%
• 成盐信息: HCl
• Empirical Formula (Hill Notation): C31H44N2O5S · HCl

详细说明

Sigma Aldrich - D9696

Biochem/physiol Actions
Dronedarone is a Class III antiarrhythmic and a multi-channel blocker for atrial fibrillation. It blocks potassium, sodium, and calcium channels and also exhibits antiadrenergic properties.