N-[2-(azepan-1-yl)ethyl]-N-ethyl-3-(2-hydroxyphenyl)propanamide

• ChemBase编号: 414853
• 分子式: C19H30N2O2
• 平均质量: 318.4537
• 单一同位素质量: 318.23072821
• SMILES: C(=O)(N(CCN1CCCCCC1)CC)CCc1c(O)cccc1
• Canonical SMILES: CCN(C(=O)CCc1ccccc1O)CCN1CCCCCC1
• InChI: InChI=1S/C19H30N2O2/c1-2-21(16-15-20-13-7-3-4-8-14-20)19(23)12-11-17-9-5-6-10-18(17)22/h5-6,9-10,22H,2-4,7-8,11-16H2,1H3
• InChIKey: XHAIZNMDVMABKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(azepan-1-yl)ethyl]-N-ethyl-3-(2-hydroxyphenyl)propanamide
• IUPAC传统名: N-[2-(azepan-1-yl)ethyl]-N-ethyl-3-(2-hydroxyphenyl)propanamide
• 别名: N-(2-azepan-1-ylethyl)-N-ethyl-3-(2-hydroxyphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 9.53448
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.15391661
• LogD (pH = 7.4): 1.4198684
• Log P: 2.5935972
• 摩尔折射率: 95.0738 cm^3
• 极化性: 36.882168 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: 3.59
• LOG S: -4.01
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7