N-(2-{7-[(2-chloro-4,5-dimethoxyphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)furan-2-carboxamide

• ChemBase编号: 633369
• 分子式: C22H26ClN5O4
• 平均质量: 459.92594
• 单一同位素质量: 459.16733202
• SMILES: n12c(nnc1CCNC(=O)c1occc1)CCN(Cc1c(cc(c(c1)OC)OC)Cl)CC2
• Canonical SMILES: COc1cc(CN2CCc3n(CC2)c(nn3)CCNC(=O)c2ccco2)c(cc1OC)Cl
• InChI: InChI=1S/C22H26ClN5O4/c1-30-18-12-15(16(23)13-19(18)31-2)14-27-8-6-21-26-25-20(28(21)10-9-27)5-7-24-22(29)17-4-3-11-32-17/h3-4,11-13H,5-10,14H2,1-2H3,(H,24,29)
• InChIKey: LHSYCCDJUCJTLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{7-[(2-chloro-4,5-dimethoxyphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)furan-2-carboxamide
• IUPAC传统名: N-(2-{7-[(2-chloro-4,5-dimethoxyphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)furan-2-carboxamide
• 别名: N-{2-[7-(2-chloro-4,5-dimethoxybenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}-2-furamide

理论计算性质

JChem

• Acid pKa: 14.024201
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8413622
• LogD (pH = 7.4): 0.8756922
• Log P: 1.3804418
• 摩尔折射率: 122.0746 cm^3
• 极化性: 45.67916 Å^3
• 极化表面积: 94.65 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 0.65
• LOG S: -4.2
• 极化表面积: 94.65 Å^2
• 可自由旋转的化学键: 6