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

• ChemBase编号: 403361
• 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)Cc1c(OC)cccc1)C(=O)NCCC1=CCCCC1)C(=O)NCC(C)C
• Canonical SMILES: COc1ccccc1Cn1cc(C(=O)NCCC2=CCCCC2)c(=O)c(c1)C(=O)NCC(C)C
• InChI: InChI=1S/C27H35N3O4/c1-19(2)15-29-27(33)23-18-30(16-21-11-7-8-12-24(21)34-3)17-22(25(23)31)26(32)28-14-13-20-9-5-4-6-10-20/h7-9,11-12,17-19H,4-6,10,13-16H2,1-3H3,(H,28,32)(H,29,33)
• InChIKey: AKJYVKRXSCQWID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.931795
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.5511758
• LogD (pH = 7.4): 3.5511763
• Log P: 3.5511763
• 摩尔折射率: 134.5905 cm^3
• 极化性: 51.119396 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.96
• LOG S: -7.56
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 8