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

• ChemBase编号: 862832
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c12c(nc(nc2)c2ccccc2)CCCC1NC(=O)CN1C(=O)CCC1
• Canonical SMILES: O=C(NC1CCCc2c1cnc(n2)c1ccccc1)CN1CCCC1=O
• InChI: InChI=1S/C20H22N4O2/c25-18(13-24-11-5-10-19(24)26)22-16-8-4-9-17-15(16)12-21-20(23-17)14-6-2-1-3-7-14/h1-3,6-7,12,16H,4-5,8-11,13H2,(H,22,25)
• InChIKey: LWMPVRJWOKIMRN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.745355
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.654522
• LogD (pH = 7.4): 1.6547487
• Log P: 1.6547518
• 摩尔折射率: 108.4041 cm^3
• 极化性: 38.105576 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: 1.58
• LOG S: -3.38
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4