N-[2-(cyclohex-1-en-1-yl)ethyl]-1-[2-(1H-indol-3-yl)ethyl]-2,6-dimethyl-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 662581
• 分子式: C26H31N3O2
• 平均质量: 417.54324
• 单一同位素质量: 417.24162725
• SMILES: c1(c(n(c(cc1=O)C)CCc1c[nH]c2c1cccc2)C)C(=O)NCCC1=CCCCC1
• Canonical SMILES: O=C(c1c(=O)cc(n(c1C)CCc1c[nH]c2c1cccc2)C)NCCC1=CCCCC1
• InChI: InChI=1S/C26H31N3O2/c1-18-16-24(30)25(26(31)27-14-12-20-8-4-3-5-9-20)19(2)29(18)15-13-21-17-28-23-11-7-6-10-22(21)23/h6-8,10-11,16-17,28H,3-5,9,12-15H2,1-2H3,(H,27,31)
• InChIKey: LXENXPLDJWOMBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohex-1-en-1-yl)ethyl]-1-[2-(1H-indol-3-yl)ethyl]-2,6-dimethyl-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[2-(cyclohex-1-en-1-yl)ethyl]-1-[2-(1H-indol-3-yl)ethyl]-2,6-dimethyl-4-oxopyridine-3-carboxamide
• 别名: N-[2-(1-cyclohexen-1-yl)ethyl]-1-[2-(1H-indol-3-yl)ethyl]-2,6-dimethyl-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.568888
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.252136
• LogD (pH = 7.4): 4.2521367
• Log P: 4.2521367
• 摩尔折射率: 129.0696 cm^3
• 极化性: 48.867607 Å^3
• 极化表面积: 65.2 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: 2
• 质子供体: 2
• Log P: 3.81
• LOG S: -7.59
• 极化表面积: 66.89 Å^2
• 可自由旋转的化学键: 7