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

• ChemBase编号: 622241
• 分子式: C28H32N4O4
• 平均质量: 488.57808
• 单一同位素质量: 488.24235552
• SMILES: c1(c(=O)c(cn(c1)C1CC1)C(=O)NC1CCCCCC1)C(=O)N(Cc1noc(c1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)c1cn(cc(c1=O)C(=O)NC1CCCCCC1)C1CC1)Cc1noc(c1)c1ccccc1
• InChI: InChI=1S/C28H32N4O4/c1-31(16-21-15-25(36-30-21)19-9-5-4-6-10-19)28(35)24-18-32(22-13-14-22)17-23(26(24)33)27(34)29-20-11-7-2-3-8-12-20/h4-6,9-10,15,17-18,20,22H,2-3,7-8,11-14,16H2,1H3,(H,29,34)
• InChIKey: IIBDQVPNHRHYPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N5-cycloheptyl-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-cycloheptyl-1-cyclopropyl-N3-methyl-4-oxo-N3-[(5-phenyl-1,2-oxazol-3-yl)methyl]pyridine-3,5-dicarboxamide
• 别名: N'-cycloheptyl-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: 14.91283
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3355482
• LogD (pH = 7.4): 3.3355494
• Log P: 3.3355494
• 摩尔折射率: 136.7667 cm^3
• 极化性: 53.209694 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: 2.23
• LOG S: -7.06
• 极化表面积: 97.44 Å^2
• 可自由旋转的化学键: 7