N5-cycloheptyl-1-cyclopropyl-N3-methyl-N3-[2-(4-methylphenoxy)ethyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 501222
• 分子式: C27H35N3O4
• 平均质量: 465.5845
• 单一同位素质量: 465.26275662
• SMILES: c1(c(=O)c(cn(c1)C1CC1)C(=O)NC1CCCCCC1)C(=O)N(CCOc1ccc(cc1)C)C
• Canonical SMILES: CN(C(=O)c1cn(cc(c1=O)C(=O)NC1CCCCCC1)C1CC1)CCOc1ccc(cc1)C
• InChI: InChI=1S/C27H35N3O4/c1-19-9-13-22(14-10-19)34-16-15-29(2)27(33)24-18-30(21-11-12-21)17-23(25(24)31)26(32)28-20-7-5-3-4-6-8-20/h9-10,13-14,17-18,20-21H,3-8,11-12,15-16H2,1-2H3,(H,28,32)
• InChIKey: KGWXERALTCJGSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N5-cycloheptyl-1-cyclopropyl-N3-methyl-N3-[2-(4-methylphenoxy)ethyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N5-cycloheptyl-1-cyclopropyl-N3-methyl-N3-[2-(4-methylphenoxy)ethyl]-4-oxopyridine-3,5-dicarboxamide
• 别名: N'-cycloheptyl-1-cyclopropyl-N-methyl-N-[2-(4-methylphenoxy)ethyl]-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.133599
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.755303
• LogD (pH = 7.4): 3.7553034
• Log P: 3.7553034
• 摩尔折射率: 131.814 cm^3
• 极化性: 50.56325 Å^3
• 极化表面积: 78.95 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: 4
• 质子供体: 1
• Log P: 2.72
• LOG S: -6.79
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 8