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

• ChemBase编号: 563497
• 分子式: C27H30N4O4
• 平均质量: 474.5515
• 单一同位素质量: 474.22670546
• SMILES: c1(c(=O)c(cn(c1)C1CC1)C(=O)NC1CCCCC1)C(=O)N(Cc1noc(c1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)c1cn(cc(c1=O)C(=O)NC1CCCCC1)C1CC1)Cc1noc(c1)c1ccccc1
• InChI: InChI=1S/C27H30N4O4/c1-30(15-20-14-24(35-29-20)18-8-4-2-5-9-18)27(34)23-17-31(21-12-13-21)16-22(25(23)32)26(33)28-19-10-6-3-7-11-19/h2,4-5,8-9,14,16-17,19,21H,3,6-7,10-13,15H2,1H3,(H,28,33)
• InChIKey: RDVCGYGYGPBXCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N5-cyclohexyl-1-cyclopropyl-N3-methyl-4-oxo-N3-[(5-phenyl-1,2-oxazol-3-yl)methyl]-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N5-cyclohexyl-1-cyclopropyl-N3-methyl-4-oxo-N3-[(5-phenyl-1,2-oxazol-3-yl)methyl]pyridine-3,5-dicarboxamide
• 别名: N'-cyclohexyl-1-cyclopropyl-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: 14.865896
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8909795
• LogD (pH = 7.4): 2.8909807
• Log P: 2.8909807
• 摩尔折射率: 132.1657 cm^3
• 极化性: 51.369175 Å^3
• 极化表面积: 95.75 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.67
• LOG S: -6.74
• 极化表面积: 97.44 Å^2
• 可自由旋转的化学键: 7