2-(azepan-1-yl)-N-[(2-chloropyridin-3-yl)methyl]-N-methyl-2-oxoacetamide

• ChemBase编号: 840401
• 分子式: C15H20ClN3O2
• 平均质量: 309.7912
• 单一同位素质量: 309.12440458
• SMILES: C(=O)(C(=O)N(Cc1c(nccc1)Cl)C)N1CCCCCC1
• Canonical SMILES: CN(C(=O)C(=O)N1CCCCCC1)Cc1cccnc1Cl
• InChI: InChI=1S/C15H20ClN3O2/c1-18(11-12-7-6-8-17-13(12)16)14(20)15(21)19-9-4-2-3-5-10-19/h6-8H,2-5,9-11H2,1H3
• InChIKey: JIWRCHKKBBNRRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(azepan-1-yl)-N-[(2-chloropyridin-3-yl)methyl]-N-methyl-2-oxoacetamide
• IUPAC传统名: 2-(azepan-1-yl)-N-[(2-chloropyridin-3-yl)methyl]-N-methyl-2-oxoacetamide
• 别名: 2-azepan-1-yl-N-[(2-chloropyridin-3-yl)methyl]-N-methyl-2-oxoacetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.643014
• LogD (pH = 7.4): 1.6430247
• Log P: 1.6430248
• 摩尔折射率: 82.7346 cm^3
• 极化性: 31.503143 Å^3
• 极化表面积: 53.51 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: 0
• Log P: 0.92
• LOG S: -2.25
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3