N-[2-(4-methylphenyl)ethyl]-1-(4-methylquinazolin-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 718427
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: c1(N2C(C(=O)NCCc3ccc(cc3)C)CCC2)nc(c2c(n1)cccc2)C
• Canonical SMILES: O=C(C1CCCN1c1nc(C)c2c(n1)cccc2)NCCc1ccc(cc1)C
• InChI: InChI=1S/C23H26N4O/c1-16-9-11-18(12-10-16)13-14-24-22(28)21-8-5-15-27(21)23-25-17(2)19-6-3-4-7-20(19)26-23/h3-4,6-7,9-12,21H,5,8,13-15H2,1-2H3,(H,24,28)
• InChIKey: ABAGBDDOKJLKEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.47543
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.3507357
• LogD (pH = 7.4): 4.3818765
• Log P: 4.382289
• 摩尔折射率: 112.2652 cm^3
• 极化性: 43.707767 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 4.53
• LOG S: -6.53
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5