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

• ChemBase编号: 727397
• 分子式: C19H16FN3O4
• 平均质量: 369.3464432
• 单一同位素质量: 369.11248423
• SMILES: c1(c(=O)n2c(nc1)c(ccc2)O)C(=O)N1CC(c2ccc(cc2)F)OCC1
• Canonical SMILES: Fc1ccc(cc1)C1OCCN(C1)C(=O)c1cnc2n(c1=O)cccc2O
• InChI: InChI=1S/C19H16FN3O4/c20-13-5-3-12(4-6-13)16-11-22(8-9-27-16)18(25)14-10-21-17-15(24)2-1-7-23(17)19(14)26/h1-7,10,16,24H,8-9,11H2
• InChIKey: AAAWQNCFUXQTGH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.421348
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2272841
• LogD (pH = 7.4): 1.2232224
• Log P: 1.2273362
• 摩尔折射率: 96.1601 cm^3
• 极化性: 35.569874 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: 0.63
• LOG S: -2.43
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 2