3-(2-oxopyrrolidin-1-yl)-N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)propanamide

• ChemBase编号: 638428
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c12c(nc(nc2)c2ccccc2)CCCC1NC(=O)CCN1C(=O)CCC1
• Canonical SMILES: O=C(NC1CCCc2c1cnc(n2)c1ccccc1)CCN1CCCC1=O
• InChI: InChI=1S/C21H24N4O2/c26-19(11-13-25-12-5-10-20(25)27)23-17-8-4-9-18-16(17)14-22-21(24-18)15-6-2-1-3-7-15/h1-3,6-7,14,17H,4-5,8-13H2,(H,23,26)
• InChIKey: LRKMJGUOCKEWDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-oxopyrrolidin-1-yl)-N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)propanamide
• IUPAC传统名: 3-(2-oxopyrrolidin-1-yl)-N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)propanamide
• 别名: 3-(2-oxo-1-pyrrolidinyl)-N-(2-phenyl-5,6,7,8-tetrahydro-5-quinazolinyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.28029
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8453025
• LogD (pH = 7.4): 1.8455292
• Log P: 1.8455322
• 摩尔折射率: 113.1035 cm^3
• 极化性: 39.946655 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: 1.65
• LOG S: -3.55
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5