2-{[1-(3-methoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-1-methyl-1H-1,3-benzodiazole

• ChemBase编号: 345344
• 分子式: C27H26N4O
• 平均质量: 422.52154
• 单一同位素质量: 422.21066147
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(OC)ccc1)Cc1nc2c(n1C)cccc2
• Canonical SMILES: COc1cccc(c1)C1N(CCc2c1[nH]c1c2cccc1)Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C27H26N4O/c1-30-24-13-6-5-12-23(24)28-25(30)17-31-15-14-21-20-10-3-4-11-22(20)29-26(21)27(31)18-8-7-9-19(16-18)32-2/h3-13,16,27,29H,14-15,17H2,1-2H3
• InChIKey: NTCLWUGHHWOWIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[1-(3-methoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-1-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 2-{[1-(3-methoxyphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-1-methyl-1,3-benzodiazole
• 别名: 1-(3-methoxyphenyl)-2-[(1-methyl-1H-benzimidazol-2-yl)methyl]-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 16.271475
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.65191
• LogD (pH = 7.4): 4.9030466
• Log P: 4.907437
• 摩尔折射率: 127.3671 cm^3
• 极化性: 51.524963 Å^3
• 极化表面积: 46.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.93
• LOG S: -5.63
• 极化表面积: 46.08 Å^2
• 可自由旋转的化学键: 3