5-(azepane-1-carbonyl)-1-[(2-methoxyphenyl)methyl]-N-(3-methylbutyl)-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 852500
• 分子式: C26H35N3O4
• 平均质量: 453.5738
• 单一同位素质量: 453.26275662
• SMILES: c1(c(=O)c(cn(c1)Cc1c(OC)cccc1)C(=O)NCCC(C)C)C(=O)N1CCCCCC1
• Canonical SMILES: COc1ccccc1Cn1cc(C(=O)NCCC(C)C)c(=O)c(c1)C(=O)N1CCCCCC1
• InChI: InChI=1S/C26H35N3O4/c1-19(2)12-13-27-25(31)21-17-28(16-20-10-6-7-11-23(20)33-3)18-22(24(21)30)26(32)29-14-8-4-5-9-15-29/h6-7,10-11,17-19H,4-5,8-9,12-16H2,1-3H3,(H,27,31)
• InChIKey: OHRKNFGFVFMJCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(azepane-1-carbonyl)-1-[(2-methoxyphenyl)methyl]-N-(3-methylbutyl)-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-(azepane-1-carbonyl)-1-[(2-methoxyphenyl)methyl]-N-(3-methylbutyl)-4-oxopyridine-3-carboxamide
• 别名: 5-(1-azepanylcarbonyl)-1-(2-methoxybenzyl)-N-(3-methylbutyl)-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.353404
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3610823
• LogD (pH = 7.4): 3.3610835
• Log P: 3.3610835
• 摩尔折射率: 129.6352 cm^3
• 极化性: 49.521656 Å^3
• 极化表面积: 78.95 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: 1
• Log P: 2.25
• LOG S: -6.09
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 6