3-[(5-oxopyrrolidin-2-yl)methyl]-5-(trifluoromethyl)-3,4-dihydroquinazolin-4-one

• ChemBase编号: 721975
• 分子式: C14H12F3N3O2
• 平均质量: 311.2591896
• 单一同位素质量: 311.0881613
• SMILES: n1(c(=O)c2c(C(F)(F)F)cccc2nc1)CC1NC(=O)CC1
• Canonical SMILES: O=C1CCC(N1)Cn1cnc2c(c1=O)c(ccc2)C(F)(F)F
• InChI: InChI=1S/C14H12F3N3O2/c15-14(16,17)9-2-1-3-10-12(9)13(22)20(7-18-10)6-8-4-5-11(21)19-8/h1-3,7-8H,4-6H2,(H,19,21)
• InChIKey: OWMKMVVTDBULIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(5-oxopyrrolidin-2-yl)methyl]-5-(trifluoromethyl)-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-[(5-oxopyrrolidin-2-yl)methyl]-5-(trifluoromethyl)quinazolin-4-one
• 别名: 3-[(5-oxopyrrolidin-2-yl)methyl]-5-(trifluoromethyl)quinazolin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 12.136973
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1346807
• LogD (pH = 7.4): 1.1348894
• Log P: 1.1348991
• 摩尔折射率: 73.7289 cm^3
• 极化性: 25.975483 Å^3
• 极化表面积: 61.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.53
• LOG S: -1.93
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 2