N-[2-(azepan-1-yl)ethyl]-2,6-dihydroxy-N-methylbenzamide

• ChemBase编号: 716961
• 分子式: C16H24N2O3
• 平均质量: 292.37336
• 单一同位素质量: 292.17869264
• SMILES: c1(C(=O)N(CCN2CCCCCC2)C)c(O)cccc1O
• Canonical SMILES: CN(C(=O)c1c(O)cccc1O)CCN1CCCCCC1
• InChI: InChI=1S/C16H24N2O3/c1-17(11-12-18-9-4-2-3-5-10-18)16(21)15-13(19)7-6-8-14(15)20/h6-8,19-20H,2-5,9-12H2,1H3
• InChIKey: AMMIZLBOYXJEBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(azepan-1-yl)ethyl]-2,6-dihydroxy-N-methylbenzamide
• IUPAC传统名: N-[2-(azepan-1-yl)ethyl]-2,6-dihydroxy-N-methylbenzamide
• 别名: N-(2-azepan-1-ylethyl)-2,6-dihydroxy-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 7.835769
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.33590245
• LogD (pH = 7.4): 1.9601855
• Log P: 2.264058
• 摩尔折射率: 83.6537 cm^3
• 极化性: 31.748533 Å^3
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.44
• LOG S: -2.84
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 4