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

• ChemBase编号: 720591
• 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)CC(C)C)C(=O)NCC)C(=O)NCc1noc(c1)c1ccccc1
• Canonical SMILES: CCNC(=O)c1cn(CC(C)C)cc(c1=O)C(=O)NCc1noc(c1)c1ccccc1
• InChI: InChI=1S/C23H26N4O4/c1-4-24-22(29)18-13-27(12-15(2)3)14-19(21(18)28)23(30)25-11-17-10-20(31-26-17)16-8-6-5-7-9-16/h5-10,13-15H,4,11-12H2,1-3H3,(H,24,29)(H,25,30)
• InChIKey: ZKTBKKBBTODVSF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.377288
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0035799
• LogD (pH = 7.4): 2.0035803
• Log P: 2.0035808
• 摩尔折射率: 117.5364 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: 1.36
• LOG S: -6.24
• 极化表面积: 106.23 Å^2
• 可自由旋转的化学键: 6