N-{[6-chloro-4-(pyrrolidin-1-yl)quinazolin-2-yl]methyl}-2-methoxy-5-methylbenzene-1-sulfonamide

• ChemBase编号: 678035
• 分子式: C21H23ClN4O3S
• 平均质量: 446.95032
• 单一同位素质量: 446.1179393
• SMILES: S(=O)(=O)(c1c(ccc(c1)C)OC)NCc1nc(c2c(n1)ccc(c2)Cl)N1CCCC1
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)NCc1nc2ccc(cc2c(n1)N1CCCC1)Cl)C
• InChI: InChI=1S/C21H23ClN4O3S/c1-14-5-8-18(29-2)19(11-14)30(27,28)23-13-20-24-17-7-6-15(22)12-16(17)21(25-20)26-9-3-4-10-26/h5-8,11-12,23H,3-4,9-10,13H2,1-2H3
• InChIKey: ACZLMVVPGYAUDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[6-chloro-4-(pyrrolidin-1-yl)quinazolin-2-yl]methyl}-2-methoxy-5-methylbenzene-1-sulfonamide
• IUPAC传统名: N-{[6-chloro-4-(pyrrolidin-1-yl)quinazolin-2-yl]methyl}-2-methoxy-5-methylbenzenesulfonamide
• 别名: N-{[6-chloro-4-(1-pyrrolidinyl)-2-quinazolinyl]methyl}-2-methoxy-5-methylbenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.655253
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.60364
• LogD (pH = 7.4): 4.602447
• Log P: 4.604658
• 摩尔折射率: 118.5707 cm^3
• 极化性: 46.686523 Å^3
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.19
• LOG S: -5.54
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 4