3-(1-methyl-5-oxopyrrolidin-3-yl)-7-(trifluoromethyl)-3,4-dihydroquinazolin-4-one

• ChemBase编号: 862751
• 分子式: C14H12F3N3O2
• 平均质量: 311.2591896
• 单一同位素质量: 311.0881613
• SMILES: n1(c(=O)c2c(nc1)cc(C(F)(F)F)cc2)C1CC(=O)N(C1)C
• Canonical SMILES: O=C1CC(CN1C)n1cnc2c(c1=O)ccc(c2)C(F)(F)F
• InChI: InChI=1S/C14H12F3N3O2/c1-19-6-9(5-12(19)21)20-7-18-11-4-8(14(15,16)17)2-3-10(11)13(20)22/h2-4,7,9H,5-6H2,1H3
• InChIKey: JCFAMVLEJBUVNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-5-oxopyrrolidin-3-yl)-7-(trifluoromethyl)-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-(1-methyl-5-oxopyrrolidin-3-yl)-7-(trifluoromethyl)quinazolin-4-one
• 别名: 3-(1-methyl-5-oxopyrrolidin-3-yl)-7-(trifluoromethyl)quinazolin-4(3H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0697315
• LogD (pH = 7.4): 1.0699117
• Log P: 1.069914
• 摩尔折射率: 73.8706 cm^3
• 极化性: 25.974257 Å^3
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.32
• LOG S: -2.6
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 1