N-(2-methoxyethyl)-1-methyl-N-[(2-methylphenyl)methyl]azepane-2-carboxamide

• ChemBase编号: 692076
• 分子式: C19H30N2O2
• 平均质量: 318.4537
• 单一同位素质量: 318.23072821
• SMILES: C(=O)(N(Cc1c(C)cccc1)CCOC)C1N(C)CCCCC1
• Canonical SMILES: COCCN(C(=O)C1CCCCCN1C)Cc1ccccc1C
• InChI: InChI=1S/C19H30N2O2/c1-16-9-6-7-10-17(16)15-21(13-14-23-3)19(22)18-11-5-4-8-12-20(18)2/h6-7,9-10,18H,4-5,8,11-15H2,1-3H3
• InChIKey: CPTJNRZNBZOOCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-1-methyl-N-[(2-methylphenyl)methyl]azepane-2-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-1-methyl-N-[(2-methylphenyl)methyl]azepane-2-carboxamide
• 别名: N-(2-methoxyethyl)-1-methyl-N-(2-methylbenzyl)-2-azepanecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.36457995
• LogD (pH = 7.4): 2.138709
• Log P: 3.0063725
• 摩尔折射率: 94.8739 cm^3
• 极化性: 36.891693 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.1
• LOG S: -4.17
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6