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

• ChemBase编号: 594011
• 分子式: C27H26N4O4
• 平均质量: 470.51974
• 单一同位素质量: 470.19540533
• SMILES: c1(c(=O)c(cn(c1)Cc1ccccc1)C(=O)NCC)C(=O)N(Cc1noc(c1)c1ccccc1)C
• Canonical SMILES: CCNC(=O)c1cn(Cc2ccccc2)cc(c1=O)C(=O)N(Cc1noc(c1)c1ccccc1)C
• InChI: InChI=1S/C27H26N4O4/c1-3-28-26(33)22-17-31(15-19-10-6-4-7-11-19)18-23(25(22)32)27(34)30(2)16-21-14-24(35-29-21)20-12-8-5-9-13-20/h4-14,17-18H,3,15-16H2,1-2H3,(H,28,33)
• InChIKey: DZYKABLNCIHYHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.961533
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7074258
• LogD (pH = 7.4): 2.7074268
• Log P: 2.7074268
• 摩尔折射率: 133.3015 cm^3
• 极化性: 51.366497 Å^3
• 极化表面积: 95.75 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: 1
• Log P: 1.38
• LOG S: -6.55
• 极化表面积: 97.44 Å^2
• 可自由旋转的化学键: 7