1-(2,3-dimethoxyphenyl)-2-(4-methylbenzoyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole

• ChemBase编号: 428102
• 分子式: C27H26N2O3
• 平均质量: 426.50694
• 单一同位素质量: 426.1943427
• SMILES: c12C(N(C(=O)c3ccc(cc3)C)CCc1c1c([nH]2)cccc1)c1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(OC)cccc1C1N(CCc2c1[nH]c1c2cccc1)C(=O)c1ccc(cc1)C
• InChI: InChI=1S/C27H26N2O3/c1-17-11-13-18(14-12-17)27(30)29-16-15-20-19-7-4-5-9-22(19)28-24(20)25(29)21-8-6-10-23(31-2)26(21)32-3/h4-14,25,28H,15-16H2,1-3H3
• InChIKey: WUHBTFNXUOCBFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dimethoxyphenyl)-2-(4-methylbenzoyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole
• IUPAC传统名: 1-(2,3-dimethoxyphenyl)-2-(4-methylbenzoyl)-1H,3H,4H,9H-pyrido[3,4-b]indole
• 别名: 1-(2,3-dimethoxyphenyl)-2-(4-methylbenzoyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.177842
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.036682
• LogD (pH = 7.4): 5.036682
• Log P: 5.036682
• 摩尔折射率: 126.0664 cm^3
• 极化性: 49.165813 Å^3
• 极化表面积: 54.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.79
• LOG S: -6.54
• 极化表面积: 54.56 Å^2
• 可自由旋转的化学键: 2