1-(butan-2-yl)-N3-ethyl-4-oxo-N5-[(5-phenyl-1,2-oxazol-3-yl)methyl]-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 711916
• 分子式: C23H26N4O4
• 平均质量: 422.47694
• 单一同位素质量: 422.19540533
• SMILES: c1(c(=O)c(cn(c1)C(CC)C)C(=O)NCC)C(=O)NCc1noc(c1)c1ccccc1
• Canonical SMILES: CCNC(=O)c1cn(cc(c1=O)C(=O)NCc1noc(c1)c1ccccc1)C(CC)C
• InChI: InChI=1S/C23H26N4O4/c1-4-15(3)27-13-18(22(29)24-5-2)21(28)19(14-27)23(30)25-12-17-11-20(31-26-17)16-9-7-6-8-10-16/h6-11,13-15H,4-5,12H2,1-3H3,(H,24,29)(H,25,30)
• InChIKey: PQHIYKFXLYWCDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(butan-2-yl)-N3-ethyl-4-oxo-N5-[(5-phenyl-1,2-oxazol-3-yl)methyl]-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-ethyl-4-oxo-N5-[(5-phenyl-1,2-oxazol-3-yl)methyl]-1-(sec-butyl)pyridine-3,5-dicarboxamide
• 别名: 1-sec-butyl-N-ethyl-4-oxo-N'-[(5-phenyl-3-isoxazolyl)methyl]-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 13.376271
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0551822
• LogD (pH = 7.4): 2.0551825
• Log P: 2.055183
• 摩尔折射率: 117.4836 cm^3
• 极化性: 45.46109 Å^3
• 极化表面积: 104.54 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.27
• LOG S: -6.37
• 极化表面积: 106.23 Å^2
• 可自由旋转的化学键: 6