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

• ChemBase编号: 601765
• 分子式: C28H35N3O5
• 平均质量: 493.5946
• 单一同位素质量: 493.25767124
• SMILES: c1(c(=O)c(cn(c1)Cc1c(OC)cccc1)C(=O)NCCC1=CCCCC1)C(=O)N(C1CCOC1)C
• Canonical SMILES: COc1ccccc1Cn1cc(C(=O)NCCC2=CCCCC2)c(=O)c(c1)C(=O)N(C1COCC1)C
• InChI: InChI=1S/C28H35N3O5/c1-30(22-13-15-36-19-22)28(34)24-18-31(16-21-10-6-7-11-25(21)35-2)17-23(26(24)32)27(33)29-14-12-20-8-4-3-5-9-20/h6-8,10-11,17-18,22H,3-5,9,12-16,19H2,1-2H3,(H,29,33)
• InChIKey: ULGYBBJBZNXEFP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.244601
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4317749
• LogD (pH = 7.4): 2.4317756
• Log P: 2.4317756
• 摩尔折射率: 139.3531 cm^3
• 极化性: 52.935688 Å^3
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.46
• LOG S: -5.78
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 8