N-{2-[4-oxo-7-(trifluoromethyl)-3,4-dihydroquinazolin-3-yl]ethyl}acetamide

• ChemBase编号: 768786
• 分子式: C13H12F3N3O2
• 平均质量: 299.2484896
• 单一同位素质量: 299.0881613
• SMILES: c1(=O)c2c(ncn1CCNC(=O)C)cc(C(F)(F)F)cc2
• Canonical SMILES: CC(=O)NCCn1cnc2c(c1=O)ccc(c2)C(F)(F)F
• InChI: InChI=1S/C13H12F3N3O2/c1-8(20)17-4-5-19-7-18-11-6-9(13(14,15)16)2-3-10(11)12(19)21/h2-3,6-7H,4-5H2,1H3,(H,17,20)
• InChIKey: IOBZWLRXODGAGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[4-oxo-7-(trifluoromethyl)-3,4-dihydroquinazolin-3-yl]ethyl}acetamide
• IUPAC传统名: N-{2-[4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethyl}acetamide
• 别名: N-{2-[4-oxo-7-(trifluoromethyl)quinazolin-3(4H)-yl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.242265
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8478481
• LogD (pH = 7.4): 0.8481255
• Log P: 0.84812915
• 摩尔折射率: 71.1634 cm^3
• 极化性: 24.863037 Å^3
• 极化表面积: 61.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.87
• LOG S: -2.12
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 3