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

• ChemBase编号: 580339
• 分子式: C26H37N3O5
• 平均质量: 471.58908
• 单一同位素质量: 471.2733213
• SMILES: c1(c(=O)c(cn(c1)Cc1c(OC)cccc1)C(=O)NCCC(C)C)C(=O)N(C(C)C)CCOC
• Canonical SMILES: COCCN(C(=O)c1cn(Cc2ccccc2OC)cc(c1=O)C(=O)NCCC(C)C)C(C)C
• InChI: InChI=1S/C26H37N3O5/c1-18(2)11-12-27-25(31)21-16-28(15-20-9-7-8-10-23(20)34-6)17-22(24(21)30)26(32)29(19(3)4)13-14-33-5/h7-10,16-19H,11-15H2,1-6H3,(H,27,31)
• InChIKey: DCYHNPSTVGSSDP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 1
• Log P: 1.66
• LOG S: -4.13

JChem

• 可自由旋转的化学键: 12
• 里宾斯基五规则: true
• Acid pKa: 15.245364
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.7925556
• LogD (pH = 7.4): 2.792556
• Log P: 2.7925563
• 摩尔折射率: 133.1031 cm^3
• 极化性: 50.95014 Å^3
• 极化表面积: 88.18 Å^2