N3-cycloheptyl-N5-ethyl-1-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 413907
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCC)C(=O)NC1CCCCCC1
• Canonical SMILES: CCNC(=O)c1cn(CC(C)C)cc(c1=O)C(=O)NC1CCCCCC1
• InChI: InChI=1S/C20H31N3O3/c1-4-21-19(25)16-12-23(11-14(2)3)13-17(18(16)24)20(26)22-15-9-7-5-6-8-10-15/h12-15H,4-11H2,1-3H3,(H,21,25)(H,22,26)
• InChIKey: XSZRQRLXASCHGZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.10071
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5097024
• LogD (pH = 7.4): 2.509703
• Log P: 2.509703
• 摩尔折射率: 102.6055 cm^3
• 极化性: 39.259174 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.9
• LOG S: -5.58
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 4