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

• ChemBase编号: 593885
• 分子式: C25H18F3N3O3
• 平均质量: 465.4239296
• 单一同位素质量: 465.13002611
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)NCC1Oc2c(c3c(C(F)(F)F)cccc3)cccc2C1
• Canonical SMILES: O=C(c1cnc2n(c1=O)cccc2)NCC1Cc2c(O1)c(ccc2)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C25H18F3N3O3/c26-25(27,28)20-9-2-1-7-17(20)18-8-5-6-15-12-16(34-22(15)18)13-30-23(32)19-14-29-21-10-3-4-11-31(21)24(19)33/h1-11,14,16H,12-13H2,(H,30,32)
• InChIKey: YBWOWMTYMOITCY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.602963
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8108215
• LogD (pH = 7.4): 3.8108194
• Log P: 3.8108218
• 摩尔折射率: 120.3642 cm^3
• 极化性: 45.26371 Å^3
• 极化表面积: 71.0 Å^2
• 可自由旋转的化学键: 5
• 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: -6.87
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4