1-benzyl-N3-cyclohexyl-N5-ethyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 426649
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: c1(c(=O)c(cn(c1)Cc1ccccc1)C(=O)NCC)C(=O)NC1CCCCC1
• Canonical SMILES: CCNC(=O)c1cn(Cc2ccccc2)cc(c1=O)C(=O)NC1CCCCC1
• InChI: InChI=1S/C22H27N3O3/c1-2-23-21(27)18-14-25(13-16-9-5-3-6-10-16)15-19(20(18)26)22(28)24-17-11-7-4-8-12-17/h3,5-6,9-10,14-15,17H,2,4,7-8,11-13H2,1H3,(H,23,27)(H,24,28)
• InChIKey: XGAUIZHDSUSTMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-N3-cyclohexyl-N5-ethyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: 1-benzyl-N3-cyclohexyl-N5-ethyl-4-oxopyridine-3,5-dicarboxamide
• 别名: 1-benzyl-N-cyclohexyl-N'-ethyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

Provided by Chembridge

• LOG S: -6.12
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 2
• Log P: 1.45

JChem

• 摩尔折射率: 108.8729 cm^3
• 极化性: 41.477985 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
• Acid pKa: 15.0111265
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5453038
• LogD (pH = 7.4): 2.5453043
• Log P: 2.5453043