N-[2-(azepan-1-yl)ethyl]-N-ethyl-2-hydroxy-5-methylbenzamide

• ChemBase编号: 567386
• 分子式: C18H28N2O2
• 平均质量: 304.42712
• 单一同位素质量: 304.21507815
• SMILES: c1(C(=O)N(CCN2CCCCCC2)CC)c(ccc(c1)C)O
• Canonical SMILES: CCN(C(=O)c1cc(C)ccc1O)CCN1CCCCCC1
• InChI: InChI=1S/C18H28N2O2/c1-3-20(13-12-19-10-6-4-5-7-11-19)18(22)16-14-15(2)8-9-17(16)21/h8-9,14,21H,3-7,10-13H2,1-2H3
• InChIKey: YRBDDGQXCUQFSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(azepan-1-yl)ethyl]-N-ethyl-2-hydroxy-5-methylbenzamide
• IUPAC传统名: N-[2-(azepan-1-yl)ethyl]-N-ethyl-2-hydroxy-5-methylbenzamide
• 别名: N-(2-azepan-1-ylethyl)-N-ethyl-2-hydroxy-5-methylbenzamide

理论计算性质

JChem

• Acid pKa: 8.265415
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7337488
• LogD (pH = 7.4): 2.3821173
• Log P: 3.0021343
• 摩尔折射率: 91.4626 cm^3
• 极化性: 34.742744 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.91
• LOG S: -4.18
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5