2-{[(2-methoxy-5-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}phenyl)methyl]sulfanyl}-1,3-benzothiazole hydrochloride

• ChemBase编号: 186476
• 分子式: C26H24ClN3OS2
• 平均质量: 494.07126
• 单一同位素质量: 493.10493208
• SMILES: c12[nH]c3c(c1CCNC2c1cc(c(cc1)OC)CSc1nc2c(s1)cccc2)cccc3.Cl
• Canonical SMILES: COc1ccc(cc1CSc1nc2c(s1)cccc2)C1NCCc2c1[nH]c1c2cccc1.Cl
• InChI: InChI=1S/C26H23N3OS2.ClH/c1-30-22-11-10-16(14-17(22)15-31-26-29-21-8-4-5-9-23(21)32-26)24-25-19(12-13-27-24)18-6-2-3-7-20(18)28-25;/h2-11,14,24,27-28H,12-13,15H2,1H3;1H
• InChIKey: HBFPCQMUVOCLAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2-methoxy-5-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}phenyl)methyl]sulfanyl}-1,3-benzothiazole hydrochloride
• IUPAC传统名: 2-{[(2-methoxy-5-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}phenyl)methyl]sulfanyl}-1,3-benzothiazole hydrochloride

登记号

• PubChem SID: 164242386
• PubChem CID: 2902755

理论计算性质

• Acid pKa: 16.279617
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.651844
• LogD (pH = 7.4): 5.3743186
• Log P: 6.2902036
• 摩尔折射率: 132.2903 cm^3
• 极化性: 53.761192 Å^3
• 极化表面积: 49.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

产品相关信息

• 成盐信息: HCl
• 简要说明: Rotamers
• 分类: Derivatives & analogs of Natural Compounds