N-(2,1,3-benzothiadiazol-5-ylmethyl)-1-(6-ethoxy-4-methylquinazolin-2-yl)-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 325445
• 分子式: C24H26N6O2S
• 平均质量: 462.56724
• 单一同位素质量: 462.1837951
• SMILES: c1(N2C(C(=O)N(Cc3cc4c(nsn4)cc3)C)CCC2)nc(c2c(n1)ccc(c2)OCC)C
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)N1CCCC1C(=O)N(Cc1ccc2c(c1)nsn2)C
• InChI: InChI=1S/C24H26N6O2S/c1-4-32-17-8-10-19-18(13-17)15(2)25-24(26-19)30-11-5-6-22(30)23(31)29(3)14-16-7-9-20-21(12-16)28-33-27-20/h7-10,12-13,22H,4-6,11,14H2,1-3H3
• InChIKey: ZDNLCPCTBHPGMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-1-(6-ethoxy-4-methylquinazolin-2-yl)-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-1-(6-ethoxy-4-methylquinazolin-2-yl)-N-methylpyrrolidine-2-carboxamide
• 别名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-1-(6-ethoxy-4-methyl-2-quinazolinyl)-N-methylprolinamide

理论计算性质

JChem

• Acid pKa: 19.01188
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 4.1112547
• LogD (pH = 7.4): 4.1461835
• Log P: 4.146648
• 摩尔折射率: 129.0599 cm^3
• 极化性: 50.72887 Å^3
• 极化表面积: 84.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.82
• LOG S: -5.07
• 极化表面积: 84.34 Å^2
• 可自由旋转的化学键: 4