1-(7-methanesulfonyl-4-methylquinazolin-2-yl)-N-[2-(2-methoxyphenyl)ethyl]pyrrolidine-2-carboxamide

• ChemBase编号: 829384
• 分子式: C24H28N4O4S
• 平均质量: 468.56852
• 单一同位素质量: 468.1831264
• SMILES: c1(N2C(C(=O)NCCc3c(OC)cccc3)CCC2)nc2c(c(n1)C)ccc(S(=O)(=O)C)c2
• Canonical SMILES: COc1ccccc1CCNC(=O)C1CCCN1c1nc(C)c2c(n1)cc(cc2)S(=O)(=O)C
• InChI: InChI=1S/C24H28N4O4S/c1-16-19-11-10-18(33(3,30)31)15-20(19)27-24(26-16)28-14-6-8-21(28)23(29)25-13-12-17-7-4-5-9-22(17)32-2/h4-5,7,9-11,15,21H,6,8,12-14H2,1-3H3,(H,25,29)
• InChIKey: SJQMELXLNDMTSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(7-methanesulfonyl-4-methylquinazolin-2-yl)-N-[2-(2-methoxyphenyl)ethyl]pyrrolidine-2-carboxamide
• IUPAC传统名: 1-(7-methanesulfonyl-4-methylquinazolin-2-yl)-N-[2-(2-methoxyphenyl)ethyl]pyrrolidine-2-carboxamide
• 别名: N-[2-(2-methoxyphenyl)ethyl]-1-[4-methyl-7-(methylsulfonyl)-2-quinazolinyl]prolinamide

理论计算性质

JChem

• Acid pKa: 14.710539
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.5513988
• LogD (pH = 7.4): 2.5515034
• Log P: 2.5515046
• 摩尔折射率: 127.6908 cm^3
• 极化性: 50.417183 Å^3
• 极化表面积: 101.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.78
• LOG S: -4.76
• 极化表面积: 101.49 Å^2
• 可自由旋转的化学键: 5