N-({2-[3-(2,5-dimethylfuran-3-amido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 354177
• 分子式: C27H23N5O5
• 平均质量: 497.50202
• 单一同位素质量: 497.16991886
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)NCc1nc(oc1C)c1cc(NC(=O)c2c(oc(c2)C)C)ccc1
• Canonical SMILES: Cc1oc(c(c1)C(=O)Nc1cccc(c1)c1nc(c(o1)C)CNC(=O)c1cnc2n(c1=O)cccc2)C
• InChI: InChI=1S/C27H23N5O5/c1-15-11-20(16(2)36-15)25(34)30-19-8-6-7-18(12-19)26-31-22(17(3)37-26)14-29-24(33)21-13-28-23-9-4-5-10-32(23)27(21)35/h4-13H,14H2,1-3H3,(H,29,33)(H,30,34)
• InChIKey: RDZQGGHHGXKLSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[3-(2,5-dimethylfuran-3-amido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-({2-[3-(2,5-dimethylfuran-3-amido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
• 别名: N-[(2-{3-[(2,5-dimethyl-3-furoyl)amino]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.904362
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.145459
• LogD (pH = 7.4): 2.145451
• Log P: 2.1454637
• 摩尔折射率: 149.1197 cm^3
• 极化性: 50.77395 Å^3
• 极化表面积: 130.04 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: 7
• 质子供体: 2
• Log P: 1.55
• LOG S: -7.13
• 极化表面积: 131.74 Å^2
• 可自由旋转的化学键: 6