1-benzyl-N3-[2-(cyclohex-1-en-1-yl)ethyl]-N5-ethyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 401312
• 分子式: C24H29N3O3
• 平均质量: 407.50536
• 单一同位素质量: 407.2208918
• SMILES: c1(c(=O)c(cn(c1)Cc1ccccc1)C(=O)NCC)C(=O)NCCC1=CCCCC1
• Canonical SMILES: CCNC(=O)c1cn(Cc2ccccc2)cc(c1=O)C(=O)NCCC1=CCCCC1
• InChI: InChI=1S/C24H29N3O3/c1-2-25-23(29)20-16-27(15-19-11-7-4-8-12-19)17-21(22(20)28)24(30)26-14-13-18-9-5-3-6-10-18/h4,7-9,11-12,16-17H,2-3,5-6,10,13-15H2,1H3,(H,25,29)(H,26,30)
• InChIKey: DKYJTKJDUHVJGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-N3-[2-(cyclohex-1-en-1-yl)ethyl]-N5-ethyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: 1-benzyl-N3-[2-(cyclohex-1-en-1-yl)ethyl]-N5-ethyl-4-oxopyridine-3,5-dicarboxamide
• 别名: 1-benzyl-N-[2-(1-cyclohexen-1-yl)ethyl]-N'-ethyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.01757
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.821352
• LogD (pH = 7.4): 2.8213525
• Log P: 2.8213525
• 摩尔折射率: 119.1317 cm^3
• 极化性: 44.917366 Å^3
• 极化表面积: 78.51 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: 3
• 质子供体: 2
• Log P: 2.12
• LOG S: -7.09
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 7