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

• ChemBase编号: 849245
• 分子式: C22H30N2O2
• 平均质量: 354.4858
• 单一同位素质量: 354.23072821
• SMILES: C(=O)(N(Cc1c2c(ccc1)cccc2)CCOC)C1N(C)CCCCC1
• Canonical SMILES: COCCN(C(=O)C1CCCCCN1C)Cc1cccc2c1cccc2
• InChI: InChI=1S/C22H30N2O2/c1-23-14-7-3-4-13-21(23)22(25)24(15-16-26-2)17-19-11-8-10-18-9-5-6-12-20(18)19/h5-6,8-12,21H,3-4,7,13-17H2,1-2H3
• InChIKey: WUVIDXLHQLAMME-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 42.674984 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7867403
• LogD (pH = 7.4): 2.5596402
• Log P: 3.4824278
• 摩尔折射率: 106.2829 cm^3

Provided by Chembridge

• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 0
• Log P: 3.87
• LOG S: -5.09