N5-(2-methoxyethyl)-N3-methyl-1-(3-methylbutyl)-N3-[2-(4-methylphenoxy)ethyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 438854
• 分子式: C25H35N3O5
• 平均质量: 457.5625
• 单一同位素质量: 457.25767124
• SMILES: c1(c(=O)c(cn(c1)CCC(C)C)C(=O)NCCOC)C(=O)N(CCOc1ccc(cc1)C)C
• Canonical SMILES: COCCNC(=O)c1cn(CCC(C)C)cc(c1=O)C(=O)N(CCOc1ccc(cc1)C)C
• InChI: InChI=1S/C25H35N3O5/c1-18(2)10-12-28-16-21(24(30)26-11-14-32-5)23(29)22(17-28)25(31)27(4)13-15-33-20-8-6-19(3)7-9-20/h6-9,16-18H,10-15H2,1-5H3,(H,26,30)
• InChIKey: XWZGRYBYCOCZHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.160711
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.609842
• LogD (pH = 7.4): 2.6098423
• Log P: 2.6098423
• 摩尔折射率: 128.4533 cm^3
• 极化性: 49.03987 Å^3
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.83
• LOG S: -5.6
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 10