N3-[1-(6-methoxynaphthalen-2-yl)ethyl]-N5-methyl-1-(3-methylbutyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 771530
• 分子式: C26H31N3O4
• 平均质量: 449.54204
• 单一同位素质量: 449.23145649
• SMILES: c1(c(=O)c(cn(c1)CCC(C)C)C(=O)NC)C(=O)NC(c1cc2c(cc(cc2)OC)cc1)C
• Canonical SMILES: CNC(=O)c1cn(CCC(C)C)cc(c1=O)C(=O)NC(c1ccc2c(c1)ccc(c2)OC)C
• InChI: InChI=1S/C26H31N3O4/c1-16(2)10-11-29-14-22(25(31)27-4)24(30)23(15-29)26(32)28-17(3)18-6-7-20-13-21(33-5)9-8-19(20)12-18/h6-9,12-17H,10-11H2,1-5H3,(H,27,31)(H,28,32)
• InChIKey: PYNMXUOEHWKCMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-[1-(6-methoxynaphthalen-2-yl)ethyl]-N5-methyl-1-(3-methylbutyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-[1-(6-methoxynaphthalen-2-yl)ethyl]-N5-methyl-1-(3-methylbutyl)-4-oxopyridine-3,5-dicarboxamide
• 别名: N-[1-(6-methoxy-2-naphthyl)ethyl]-N'-methyl-1-(3-methylbutyl)-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.132174
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.2485242
• LogD (pH = 7.4): 3.2485244
• Log P: 3.2485244
• 摩尔折射率: 128.8645 cm^3
• 极化性: 50.380337 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.68
• LOG S: -6.96
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 6