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

• ChemBase编号: 688314
• 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(Cc1ncccc1)CCOC
• Canonical SMILES: COCCN(C(=O)C1CCCCCN1C)Cc1ccccn1
• InChI: InChI=1S/C17H27N3O2/c1-19-11-7-3-4-9-16(19)17(21)20(12-13-22-2)14-15-8-5-6-10-18-15/h5-6,8,10,16H,3-4,7,9,11-14H2,1-2H3
• InChIKey: CAPWGCVZOKUDJU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1134639
• LogD (pH = 7.4): 0.6598252
• Log P: 1.3567505
• 摩尔折射率: 87.1536 cm^3
• 极化性: 34.222656 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