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

• ChemBase编号: 746958
• 分子式: C25H18F3N3O4
• 平均质量: 481.4233296
• 单一同位素质量: 481.12494073
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)NCC1Oc2c(cc(c3cc(OC(F)(F)F)ccc3)cc2)C1
• Canonical SMILES: O=C(c1cnc2n(c1=O)cccc2)NCC1Cc2c(O1)ccc(c2)c1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C25H18F3N3O4/c26-25(27,28)35-18-5-3-4-15(11-18)16-7-8-21-17(10-16)12-19(34-21)13-30-23(32)20-14-29-22-6-1-2-9-31(22)24(20)33/h1-11,14,19H,12-13H2,(H,30,32)
• InChIKey: MWNNPEMNVCSHLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-oxo-N-({5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: 4-oxo-N-({5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)pyrido[1,2-a]pyrimidine-3-carboxamide
• 别名: 4-oxo-N-({5-[3-(trifluoromethoxy)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: 13.698034
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.3640847
• LogD (pH = 7.4): 4.3640847
• Log P: 4.3640847
• 摩尔折射率: 117.4608 cm^3
• 极化性: 45.99399 Å^3
• 极化表面积: 80.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.08
• LOG S: -6.96
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 5