N-[2-(azepan-1-yl)ethyl]-4-(3-hydroxy-3-methylbutyl)-N-methylbenzamide

• ChemBase编号: 327891
• 分子式: C21H34N2O2
• 平均质量: 346.50686
• 单一同位素质量: 346.26202834
• SMILES: C(=O)(N(CCN1CCCCCC1)C)c1ccc(cc1)CCC(O)(C)C
• Canonical SMILES: CN(C(=O)c1ccc(cc1)CCC(O)(C)C)CCN1CCCCCC1
• InChI: InChI=1S/C21H34N2O2/c1-21(2,25)13-12-18-8-10-19(11-9-18)20(24)22(3)16-17-23-14-6-4-5-7-15-23/h8-11,25H,4-7,12-17H2,1-3H3
• InChIKey: NYRKJNGCABTGOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(azepan-1-yl)ethyl]-4-(3-hydroxy-3-methylbutyl)-N-methylbenzamide
• IUPAC传统名: N-[2-(azepan-1-yl)ethyl]-4-(3-hydroxy-3-methylbutyl)-N-methylbenzamide
• 别名: N-[2-(1-azepanyl)ethyl]-4-(3-hydroxy-3-methylbutyl)-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.10685071
• LogD (pH = 7.4): 1.7487105
• Log P: 3.2478495
• 摩尔折射率: 104.9208 cm^3
• 极化性: 40.285828 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.77
• LOG S: -4.09
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7