methyl 3-[1-(3-methoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]benzoate

• ChemBase编号: 335586
• 分子式: C27H24N2O4
• 平均质量: 440.49046
• 单一同位素质量: 440.17360726
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(OC)ccc1)C(=O)c1cc(C(=O)OC)ccc1
• Canonical SMILES: COc1cccc(c1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)c1cccc(c1)C(=O)OC
• InChI: InChI=1S/C27H24N2O4/c1-32-20-10-6-7-17(16-20)25-24-22(21-11-3-4-12-23(21)28-24)13-14-29(25)26(30)18-8-5-9-19(15-18)27(31)33-2/h3-12,15-16,25,28H,13-14H2,1-2H3
• InChIKey: UOUPXFFAMQHFEZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 126.5873 cm^3
• 极化性: 49.27832 Å^3
• 极化表面积: 71.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.180005
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.6844087
• LogD (pH = 7.4): 4.6844087
• Log P: 4.6844087

Provided by Chembridge

• 极化表面积: 71.63 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 4.65
• LOG S: -6.69