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

• ChemBase编号: 539874
• 分子式: C26H33N3O5
• 平均质量: 467.55732
• 单一同位素质量: 467.24202117
• SMILES: c1(c(=O)c(cn(c1)Cc1c(OC)cccc1)C(=O)NCCC1=CCCCC1)C(=O)NC(CO)C
• Canonical SMILES: OCC(NC(=O)c1cn(Cc2ccccc2OC)cc(c1=O)C(=O)NCCC1=CCCCC1)C
• InChI: InChI=1S/C26H33N3O5/c1-18(17-30)28-26(33)22-16-29(14-20-10-6-7-11-23(20)34-2)15-21(24(22)31)25(32)27-13-12-19-8-4-3-5-9-19/h6-8,10-11,15-16,18,30H,3-5,9,12-14,17H2,1-2H3,(H,27,32)(H,28,33)
• InChIKey: JIMIMNQBMQHIFC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 107.97 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true
• Acid pKa: 13.971074
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.033346
• LogD (pH = 7.4): 2.0333462
• Log P: 2.0333462
• 摩尔折射率: 131.5574 cm^3
• 极化性: 49.91113 Å^3

Provided by Chembridge

• 极化表面积: 109.66 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 5
• 质子供体: 3
• Log P: 1.26
• LOG S: -6.61