3-hydroxy-4-methoxy-N-methyl-N-{[2-(2-methylpropoxy)phenyl]methyl}benzamide

• ChemBase编号: 508855
• 分子式: C20H25NO4
• 平均质量: 343.4168
• 单一同位素质量: 343.17835829
• SMILES: C(=O)(N(Cc1c(OCC(C)C)cccc1)C)c1cc(c(cc1)OC)O
• Canonical SMILES: COc1ccc(cc1O)C(=O)N(Cc1ccccc1OCC(C)C)C
• InChI: InChI=1S/C20H25NO4/c1-14(2)13-25-18-8-6-5-7-16(18)12-21(3)20(23)15-9-10-19(24-4)17(22)11-15/h5-11,14,22H,12-13H2,1-4H3
• InChIKey: DFBSHEQQYYJBLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-4-methoxy-N-methyl-N-{[2-(2-methylpropoxy)phenyl]methyl}benzamide
• IUPAC传统名: 3-hydroxy-4-methoxy-N-methyl-N-{[2-(2-methylpropoxy)phenyl]methyl}benzamide
• 别名: 3-hydroxy-N-(2-isobutoxybenzyl)-4-methoxy-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 9.267487
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.621033
• LogD (pH = 7.4): 3.6152968
• Log P: 3.6211066
• 摩尔折射率: 98.1939 cm^3
• 极化性: 37.59823 Å^3
• 极化表面积: 59.0 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: 4
• 质子供体: 1
• Log P: 3.87
• LOG S: -5.01
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 7