N-[2-(azepan-1-yl)ethyl]-1-ethyl-6-methyl-2-oxo-N-(propan-2-yl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 508625
• 分子式: C20H33N3O2
• 平均质量: 347.49492
• 单一同位素质量: 347.25727731
• SMILES: c1(c(=O)n(c(cc1)C)CC)C(=O)N(CCN1CCCCCC1)C(C)C
• Canonical SMILES: CCn1c(C)ccc(c1=O)C(=O)N(C(C)C)CCN1CCCCCC1
• InChI: InChI=1S/C20H33N3O2/c1-5-22-17(4)10-11-18(19(22)24)20(25)23(16(2)3)15-14-21-12-8-6-7-9-13-21/h10-11,16H,5-9,12-15H2,1-4H3
• InChIKey: NJZCUNFOGVENAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(azepan-1-yl)ethyl]-1-ethyl-6-methyl-2-oxo-N-(propan-2-yl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[2-(azepan-1-yl)ethyl]-1-ethyl-N-isopropyl-6-methyl-2-oxopyridine-3-carboxamide
• 别名: N-(2-azepan-1-ylethyl)-1-ethyl-N-isopropyl-6-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1177032
• LogD (pH = 7.4): 0.44474384
• Log P: 2.1140335
• 摩尔折射率: 105.1291 cm^3
• 极化性: 39.568054 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.98
• LOG S: -4.28
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 6