N-ethyl-2,6-dihydroxy-N-[2-(4-methylphenoxy)ethyl]benzamide

• ChemBase编号: 748695
• 分子式: C18H21NO4
• 平均质量: 315.36364
• 单一同位素质量: 315.14705816
• SMILES: c1(C(=O)N(CCOc2ccc(cc2)C)CC)c(O)cccc1O
• Canonical SMILES: CCN(C(=O)c1c(O)cccc1O)CCOc1ccc(cc1)C
• InChI: InChI=1S/C18H21NO4/c1-3-19(11-12-23-14-9-7-13(2)8-10-14)18(22)17-15(20)5-4-6-16(17)21/h4-10,20-21H,3,11-12H2,1-2H3
• InChIKey: BJOWXJJZEOEVEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2,6-dihydroxy-N-[2-(4-methylphenoxy)ethyl]benzamide
• IUPAC传统名: N-ethyl-2,6-dihydroxy-N-[2-(4-methylphenoxy)ethyl]benzamide
• 别名: N-ethyl-2,6-dihydroxy-N-[2-(4-methylphenoxy)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 8.022021
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.4770927
• LogD (pH = 7.4): 4.385197
• Log P: 4.4783864
• 摩尔折射率: 89.2336 cm^3
• 极化性: 33.778282 Å^3
• 极化表面积: 70.0 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: 4
• 质子供体: 2
• Log P: 3.37
• LOG S: -3.8
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 6