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

• ChemBase编号: 387782
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: C1(=O)N(CCC1C(=O)NCCc1nc2c(c(n1)C)CCCC2)c1ccccc1
• Canonical SMILES: O=C(C1CCN(C1=O)c1ccccc1)NCCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C22H26N4O2/c1-15-17-9-5-6-10-19(17)25-20(24-15)11-13-23-21(27)18-12-14-26(22(18)28)16-7-3-2-4-8-16/h2-4,7-8,18H,5-6,9-14H2,1H3,(H,23,27)
• InChIKey: PTRCDMFIIPMXHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.125686
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4450889
• LogD (pH = 7.4): 2.4454262
• Log P: 2.4454315
• 摩尔折射率: 107.0797 cm^3
• 极化性: 40.947582 Å^3
• 极化表面积: 75.19 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: 4
• 质子供体: 1
• Log P: 2.73
• LOG S: -4.98
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5