6-chloro-2-[(4-methanesulfonylphenyl)methyl]-1H,2H,3H,4H,5H-pyrido[4,3-b]indole

• ChemBase编号: 674511
• 分子式: C19H19ClN2O2S
• 平均质量: 374.88436
• 单一同位素质量: 374.08557654
• SMILES: c12c([nH]c3c1cccc3Cl)CCN(C2)Cc1ccc(S(=O)(=O)C)cc1
• Canonical SMILES: Clc1cccc2c1[nH]c1c2CN(CC1)Cc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C19H19ClN2O2S/c1-25(23,24)14-7-5-13(6-8-14)11-22-10-9-18-16(12-22)15-3-2-4-17(20)19(15)21-18/h2-8,21H,9-12H2,1H3
• InChIKey: FGWOEUVYZCZRGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-2-[(4-methanesulfonylphenyl)methyl]-1H,2H,3H,4H,5H-pyrido[4,3-b]indole
• IUPAC传统名: 6-chloro-2-[(4-methanesulfonylphenyl)methyl]-1H,3H,4H,5H-pyrido[4,3-b]indole
• 别名: 6-chloro-2-[4-(methylsulfonyl)benzyl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

理论计算性质

JChem

• Acid pKa: 14.822203
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8822997
• LogD (pH = 7.4): 2.913013
• Log P: 2.913419
• 摩尔折射率: 102.4057 cm^3
• 极化性: 41.058956 Å^3
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.81
• LOG S: -3.33
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 3