9-hydroxy-3-[2-(trifluoromethyl)morpholine-4-carbonyl]-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase编号: 447973
• 分子式: C14H12F3N3O4
• 平均质量: 343.2579896
• 单一同位素质量: 343.07799054
• SMILES: c1(c(=O)n2c(nc1)c(ccc2)O)C(=O)N1CC(C(F)(F)F)OCC1
• Canonical SMILES: O=C(c1cnc2n(c1=O)cccc2O)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C14H12F3N3O4/c15-14(16,17)10-7-19(4-5-24-10)12(22)8-6-18-11-9(21)2-1-3-20(11)13(8)23/h1-3,6,10,21H,4-5,7H2
• InChIKey: ZIGUDNACBDWDKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-hydroxy-3-[2-(trifluoromethyl)morpholine-4-carbonyl]-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC传统名: 9-hydroxy-3-[2-(trifluoromethyl)morpholine-4-carbonyl]pyrido[1,2-a]pyrimidin-4-one
• 别名: 9-hydroxy-3-{[2-(trifluoromethyl)morpholin-4-yl]carbonyl}-4H-pyrido[1,2-a]pyrimidin-4-one

理论计算性质

JChem

• Acid pKa: 9.40861
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.31520367
• LogD (pH = 7.4): 0.3110217
• Log P: 0.3152574
• 摩尔折射率: 76.7812 cm^3
• 极化性: 27.706738 Å^3
• 极化表面积: 82.44 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: 5
• 质子供体: 1
• Log P: -0.37
• LOG S: -2.7
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 2