5-{[1-(2,3-dimethoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-2-methoxyphenol

• ChemBase编号: 606581
• 分子式: C27H28N2O4
• 平均质量: 444.52222
• 单一同位素质量: 444.20490739
• SMILES: c12c(c3c([nH]2)cccc3)CCN(C1c1c(c(OC)ccc1)OC)Cc1cc(c(cc1)OC)O
• Canonical SMILES: COc1c(OC)cccc1C1N(CCc2c1[nH]c1c2cccc1)Cc1ccc(c(c1)O)OC
• InChI: InChI=1S/C27H28N2O4/c1-31-23-12-11-17(15-22(23)30)16-29-14-13-19-18-7-4-5-9-21(18)28-25(19)26(29)20-8-6-10-24(32-2)27(20)33-3/h4-12,15,26,28,30H,13-14,16H2,1-3H3
• InChIKey: ALEVDHHHSWALGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[1-(2,3-dimethoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-2-methoxyphenol
• IUPAC传统名: 5-{[1-(2,3-dimethoxyphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-2-methoxyphenol
• 别名: 5-{[1-(2,3-dimethoxyphenyl)-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl]methyl}-2-methoxyphenol

理论计算性质

JChem

• Acid pKa: 9.851678
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.4839296
• LogD (pH = 7.4): 4.7002783
• Log P: 4.7054286
• 摩尔折射率: 129.1402 cm^3
• 极化性: 50.97418 Å^3
• 极化表面积: 66.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.42
• LOG S: -4.61
• 极化表面积: 66.95 Å^2
• 可自由旋转的化学键: 3