N-ethyl-N-(4-hydroxybutyl)-3-(4-hydroxyphenyl)benzamide

• ChemBase编号: 554295
• 分子式: C19H23NO3
• 平均质量: 313.39082
• 单一同位素质量: 313.1677936
• SMILES: C(=O)(c1cc(c2ccc(cc2)O)ccc1)N(CC)CCCCO
• Canonical SMILES: OCCCCN(C(=O)c1cccc(c1)c1ccc(cc1)O)CC
• InChI: InChI=1S/C19H23NO3/c1-2-20(12-3-4-13-21)19(23)17-7-5-6-16(14-17)15-8-10-18(22)11-9-15/h5-11,14,21-22H,2-4,12-13H2,1H3
• InChIKey: WUYCMGHSWZPOTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-(4-hydroxybutyl)-3-(4-hydroxyphenyl)benzamide
• IUPAC传统名: N-ethyl-N-(4-hydroxybutyl)-3-(4-hydroxyphenyl)benzamide
• 别名: N-ethyl-4'-hydroxy-N-(4-hydroxybutyl)biphenyl-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.861735
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8589077
• LogD (pH = 7.4): 2.8574383
• Log P: 2.8589265
• 摩尔折射率: 92.5978 cm^3
• 极化性: 36.389732 Å^3
• 极化表面积: 60.77 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: 2
• Log P: 1.84
• LOG S: -2.48
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 7