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

• ChemBase编号: 466872
• 分子式: C24H22N2O3S
• 平均质量: 418.50808
• 单一同位素质量: 418.13511357
• SMILES: c12C(N(C(=O)c3cscc3)CCc1c1c([nH]2)cccc1)c1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(OC)cccc1C1N(CCc2c1[nH]c1c2cccc1)C(=O)c1cscc1
• InChI: InChI=1S/C24H22N2O3S/c1-28-20-9-5-7-18(23(20)29-2)22-21-17(16-6-3-4-8-19(16)25-21)10-12-26(22)24(27)15-11-13-30-14-15/h3-9,11,13-14,22,25H,10,12H2,1-2H3
• InChIKey: PABASMHYXJLHFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dimethoxyphenyl)-2-(thiophene-3-carbonyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole
• IUPAC传统名: 1-(2,3-dimethoxyphenyl)-2-(thiophene-3-carbonyl)-1H,3H,4H,9H-pyrido[3,4-b]indole
• 别名: 1-(2,3-dimethoxyphenyl)-2-(3-thienylcarbonyl)-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): 4.3037024
• LogD (pH = 7.4): 4.3037024
• Log P: 4.3037024
• 摩尔折射率: 118.131 cm^3
• 极化性: 46.03376 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: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.06
• LOG S: -5.95
• 极化表面积: 54.56 Å^2
• 可自由旋转的化学键: 2