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

• ChemBase编号: 500807
• 分子式: C19H21N3O
• 平均质量: 307.38954
• 单一同位素质量: 307.16846231
• SMILES: c12c(nc(nc2)c2ccccc2)CCCC1NC(=O)CC1CC1
• Canonical SMILES: O=C(NC1CCCc2c1cnc(n2)c1ccccc1)CC1CC1
• InChI: InChI=1S/C19H21N3O/c23-18(11-13-9-10-13)21-16-7-4-8-17-15(16)12-20-19(22-17)14-5-2-1-3-6-14/h1-3,5-6,12-13,16H,4,7-11H2,(H,21,23)
• InChIKey: QJJUATRJDHNTLK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.363974
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1767373
• LogD (pH = 7.4): 3.1769638
• Log P: 3.1769667
• 摩尔折射率: 99.7829 cm^3
• 极化性: 35.06407 Å^3
• 极化表面积: 54.88 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: 3
• 质子供体: 1
• Log P: 2.54
• LOG S: -4.73
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 4