N-[2-(azepane-1-carbonyl)phenyl]-6-methyl-2-oxo-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 510422
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: C(=O)(c1c(NC(=O)c2cc(=O)[nH]c(c2)C)cccc1)N1CCCCCC1
• Canonical SMILES: Cc1[nH]c(=O)cc(c1)C(=O)Nc1ccccc1C(=O)N1CCCCCC1
• InChI: InChI=1S/C20H23N3O3/c1-14-12-15(13-18(24)21-14)19(25)22-17-9-5-4-8-16(17)20(26)23-10-6-2-3-7-11-23/h4-5,8-9,12-13H,2-3,6-7,10-11H2,1H3,(H,21,24)(H,22,25)
• InChIKey: LDEKHCKXHDMPMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(azepane-1-carbonyl)phenyl]-6-methyl-2-oxo-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: N-[2-(azepane-1-carbonyl)phenyl]-2-methyl-6-oxo-1H-pyridine-4-carboxamide
• 别名: N-[2-(azepan-1-ylcarbonyl)phenyl]-6-methyl-2-oxo-1,2-dihydropyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.42266
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.331217
• LogD (pH = 7.4): 2.3311808
• Log P: 2.3312175
• 摩尔折射率: 103.7557 cm^3
• 极化性: 37.57497 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.47
• LOG S: -3.03
• 极化表面积: 82.27 Å^2
• 可自由旋转的化学键: 3