N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-2-oxo-1-phenylpyrrolidine-3-carboxamide

• ChemBase编号: 649330
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: C1(=O)N(CCC1C(=O)NCc1nc2c(c(n1)C)CCCC2)c1ccccc1
• Canonical SMILES: O=C(C1CCN(C1=O)c1ccccc1)NCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C21H24N4O2/c1-14-16-9-5-6-10-18(16)24-19(23-14)13-22-20(26)17-11-12-25(21(17)27)15-7-3-2-4-8-15/h2-4,7-8,17H,5-6,9-13H2,1H3,(H,22,26)
• InChIKey: AFWRERVPMYZXRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-2-oxo-1-phenylpyrrolidine-3-carboxamide
• IUPAC传统名: N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-2-oxo-1-phenylpyrrolidine-3-carboxamide
• 别名: N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-2-oxo-1-phenylpyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.681029
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2545142
• LogD (pH = 7.4): 2.2546473
• Log P: 2.254651
• 摩尔折射率: 102.3803 cm^3
• 极化性: 39.10714 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.18
• LOG S: -3.72
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4