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

• ChemBase编号: 474906
• 分子式: C20H18FN3O2
• 平均质量: 351.3742232
• 单一同位素质量: 351.13830505
• SMILES: C1(CC1)(C(=O)NCCc1[nH]c(=O)c2c(n1)cccc2)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1C1(CC1)C(=O)NCCc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C20H18FN3O2/c21-15-7-3-2-6-14(15)20(10-11-20)19(26)22-12-9-17-23-16-8-4-1-5-13(16)18(25)24-17/h1-8H,9-12H2,(H,22,26)(H,23,24,25)
• InChIKey: WEXPAOTVXYLIDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-fluorophenyl)-N-[2-(4-oxo-3,4-dihydroquinazolin-2-yl)ethyl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-(2-fluorophenyl)-N-[2-(4-oxo-3H-quinazolin-2-yl)ethyl]cyclopropane-1-carboxamide
• 别名: 1-(2-fluorophenyl)-N-[2-(4-oxo-3,4-dihydroquinazolin-2-yl)ethyl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 9.896251
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.514164
• LogD (pH = 7.4): 2.5164447
• Log P: 2.5174863
• 摩尔折射率: 97.1044 cm^3
• 极化性: 35.78215 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: 1.44
• LOG S: -2.99
• 极化表面积: 74.85 Å^2
• 可自由旋转的化学键: 5