N-(2-methoxyethyl)-1-methyl-N-(pyridin-3-ylmethyl)azepane-2-carboxamide

• ChemBase编号: 443587
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: C(=O)(C1N(C)CCCCC1)N(Cc1cnccc1)CCOC
• Canonical SMILES: COCCN(C(=O)C1CCCCCN1C)Cc1cccnc1
• InChI: InChI=1S/C17H27N3O2/c1-19-10-5-3-4-8-16(19)17(21)20(11-12-22-2)14-15-7-6-9-18-13-15/h6-7,9,13,16H,3-5,8,10-12,14H2,1-2H3
• InChIKey: FJUFIIFRSMRPJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-1-methyl-N-(pyridin-3-ylmethyl)azepane-2-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-1-methyl-N-(pyridin-3-ylmethyl)azepane-2-carboxamide
• 别名: N-(2-methoxyethyl)-1-methyl-N-(pyridin-3-ylmethyl)azepane-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2941173
• LogD (pH = 7.4): 0.5166183
• Log P: 1.2752786
• 摩尔折射率: 87.6758 cm^3
• 极化性: 34.221806 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 1.15
• LOG S: -1.11
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6