3-(pyrrolidin-3-yl)-8-(trifluoromethyl)-3,4-dihydroquinazolin-4-one

• ChemBase编号: 497894
• 分子式: C13H12F3N3O
• 平均质量: 283.2490896
• 单一同位素质量: 283.09324668
• SMILES: n1(c(=O)c2c(nc1)c(C(F)(F)F)ccc2)C1CCNC1
• Canonical SMILES: O=c1c2cccc(c2ncn1C1CNCC1)C(F)(F)F
• InChI: InChI=1S/C13H12F3N3O/c14-13(15,16)10-3-1-2-9-11(10)18-7-19(12(9)20)8-4-5-17-6-8/h1-3,7-8,17H,4-6H2
• InChIKey: FZFPKRLKDHAHPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(pyrrolidin-3-yl)-8-(trifluoromethyl)-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-(pyrrolidin-3-yl)-8-(trifluoromethyl)quinazolin-4-one
• 别名: 3-pyrrolidin-3-yl-8-(trifluoromethyl)quinazolin-4(3H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.814439
• LogD (pH = 7.4): -1.2020059
• Log P: 1.4100648
• 摩尔折射率: 69.0608 cm^3
• 极化性: 24.337597 Å^3
• 极化表面积: 44.7 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: 1
• Log P: 1.14
• LOG S: -2.24
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 1