N3-(2,2-dimethyloxan-4-yl)-1-[(2-methoxyphenyl)methyl]-N5-(3-methylbutyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 760379
• 分子式: C27H37N3O5
• 平均质量: 483.59978
• 单一同位素质量: 483.2733213
• SMILES: c1(c(=O)c(cn(c1)Cc1c(OC)cccc1)C(=O)NCCC(C)C)C(=O)NC1CC(OCC1)(C)C
• Canonical SMILES: COc1ccccc1Cn1cc(C(=O)NCCC(C)C)c(=O)c(c1)C(=O)NC1CCOC(C1)(C)C
• InChI: InChI=1S/C27H37N3O5/c1-18(2)10-12-28-25(32)21-16-30(15-19-8-6-7-9-23(19)34-5)17-22(24(21)31)26(33)29-20-11-13-35-27(3,4)14-20/h6-9,16-18,20H,10-15H2,1-5H3,(H,28,32)(H,29,33)
• InChIKey: RQCPLDZECDPMLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-(2,2-dimethyloxan-4-yl)-1-[(2-methoxyphenyl)methyl]-N5-(3-methylbutyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-(2,2-dimethyloxan-4-yl)-1-[(2-methoxyphenyl)methyl]-N5-(3-methylbutyl)-4-oxopyridine-3,5-dicarboxamide
• 别名: N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-1-(2-methoxybenzyl)-N'-(3-methylbutyl)-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.746818
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.50081
• LogD (pH = 7.4): 2.5008104
• Log P: 2.5008104
• 摩尔折射率: 135.528 cm^3
• 极化性: 52.06483 Å^3
• 极化表面积: 96.97 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: 2
• Log P: 1.47
• LOG S: -7.01
• 极化表面积: 98.66 Å^2
• 可自由旋转的化学键: 7