(1R,2R)-N-[2-(4-oxo-3,4-dihydroquinazolin-2-yl)ethyl]-2-phenylcyclopropane-1-carboxamide

• ChemBase编号: 685708
• 分子式: C20H19N3O2
• 平均质量: 333.38376
• 单一同位素质量: 333.14772686
• SMILES: [C@@H]1([C@@H](C1)c1ccccc1)C(=O)NCCc1[nH]c(=O)c2c(n1)cccc2
• Canonical SMILES: O=C([C@@H]1C[C@H]1c1ccccc1)NCCc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C20H19N3O2/c24-19(16-12-15(16)13-6-2-1-3-7-13)21-11-10-18-22-17-9-5-4-8-14(17)20(25)23-18/h1-9,15-16H,10-12H2,(H,21,24)(H,22,23,25)/t15-,16+/m0/s1
• InChIKey: OXBMXTZFMFPEOG-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R)-N-[2-(4-oxo-3,4-dihydroquinazolin-2-yl)ethyl]-2-phenylcyclopropane-1-carboxamide
• IUPAC传统名: (1R,2R)-N-[2-(4-oxo-3H-quinazolin-2-yl)ethyl]-2-phenylcyclopropane-1-carboxamide
• 别名: (1R*,2R*)-N-[2-(4-oxo-3,4-dihydroquinazolin-2-yl)ethyl]-2-phenylcyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 9.8962755
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1024668
• LogD (pH = 7.4): 2.1047478
• Log P: 2.1057892
• 摩尔折射率: 96.9356 cm^3
• 极化性: 36.101322 Å^3
• 极化表面积: 70.56 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: 3
• 质子供体: 2
• Log P: 1.62
• LOG S: -3.02
• 极化表面积: 74.85 Å^2
• 可自由旋转的化学键: 5