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

• ChemBase编号: 393441
• 分子式: C27H35N3O5
• 平均质量: 481.5839
• 单一同位素质量: 481.25767124
• SMILES: c1(c(=O)c(cn(c1)Cc1c(OC)cccc1)C(=O)NCCC1=CCCCC1)C(=O)NC(COC)C
• Canonical SMILES: COCC(NC(=O)c1cn(Cc2ccccc2OC)cc(c1=O)C(=O)NCCC1=CCCCC1)C
• InChI: InChI=1S/C27H35N3O5/c1-19(18-34-2)29-27(33)23-17-30(15-21-11-7-8-12-24(21)35-3)16-22(25(23)31)26(32)28-14-13-20-9-5-4-6-10-20/h7-9,11-12,16-17,19H,4-6,10,13-15,18H2,1-3H3,(H,28,32)(H,29,33)
• InChIKey: PEGDIJIHOTZEDT-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-(1-methoxypropan-2-yl)-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-(1-methoxypropan-2-yl)-4-oxopyridine-3,5-dicarboxamide
• 别名: N-[2-(1-cyclohexen-1-yl)ethyl]-1-(2-methoxybenzyl)-N'-(2-methoxy-1-methylethyl)-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.024265
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.6764724
• LogD (pH = 7.4): 2.6764727
• Log P: 2.6764727
• 摩尔折射率: 136.3086 cm^3
• 极化性: 51.821056 Å^3
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.88
• LOG S: -6.79
• 极化表面积: 98.66 Å^2
• 可自由旋转的化学键: 9