N-{[5-fluoro-7-(4-fluoro-3-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 563806
• 分子式: C25H19F2N3O3
• 平均质量: 447.4334664
• 单一同位素质量: 447.13944792
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)NCC1Oc2c(c3cc(c(cc3)F)C)cc(cc2C1)F
• Canonical SMILES: Fc1cc2CC(Oc2c(c1)c1ccc(c(c1)C)F)CNC(=O)c1cnc2n(c1=O)cccc2
• InChI: InChI=1S/C25H19F2N3O3/c1-14-8-15(5-6-21(14)27)19-11-17(26)9-16-10-18(33-23(16)19)12-29-24(31)20-13-28-22-4-2-3-7-30(22)25(20)32/h2-9,11,13,18H,10,12H2,1H3,(H,29,31)
• InChIKey: QDEIRONHKUTZAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-fluoro-7-(4-fluoro-3-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-{[5-fluoro-7-(4-fluoro-3-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
• 别名: N-{[5-fluoro-7-(4-fluoro-3-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.084417
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7317984
• LogD (pH = 7.4): 3.731798
• Log P: 3.7317986
• 摩尔折射率: 119.8645 cm^3
• 极化性: 45.379425 Å^3
• 极化表面积: 71.0 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: 4
• 质子供体: 1
• Log P: 3.95
• LOG S: -6.71
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4