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

• ChemBase编号: 542317
• 分子式: C26H24N2O3
• 平均质量: 412.48036
• 单一同位素质量: 412.17869264
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(O)ccc1)Cc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCc2c(C1c1cccc(c1)O)[nH]c1c2cccc1
• InChI: InChI=1S/C26H24N2O3/c1-31-26(30)18-11-9-17(10-12-18)16-28-14-13-22-21-7-2-3-8-23(21)27-24(22)25(28)19-5-4-6-20(29)15-19/h2-12,15,25,27,29H,13-14,16H2,1H3
• InChIKey: AVZHJHQMNZNBTA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.386274
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.5972667
• LogD (pH = 7.4): 5.1621428
• Log P: 5.181919
• 摩尔折射率: 121.7759 cm^3
• 极化性: 47.85478 Å^3
• 极化表面积: 65.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.88
• LOG S: -5.55
• 极化表面积: 65.56 Å^2
• 可自由旋转的化学键: 4