N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-2,3,5,6-tetramethylbenzamide

• ChemBase编号: 679165
• 分子式: C21H27NO4
• 平均质量: 357.44338
• 单一同位素质量: 357.19400835
• SMILES: c1(c(c(cc(c1C)C)C)C)C(=O)NCC(COc1cc(OC)ccc1)O
• Canonical SMILES: COc1cccc(c1)OCC(CNC(=O)c1c(C)c(C)cc(c1C)C)O
• InChI: InChI=1S/C21H27NO4/c1-13-9-14(2)16(4)20(15(13)3)21(24)22-11-17(23)12-26-19-8-6-7-18(10-19)25-5/h6-10,17,23H,11-12H2,1-5H3,(H,22,24)
• InChIKey: NITNIXKLYNSGEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-2,3,5,6-tetramethylbenzamide
• IUPAC传统名: N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-2,3,5,6-tetramethylbenzamide
• 别名: N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-2,3,5,6-tetramethylbenzamide

理论计算性质

JChem

• Acid pKa: 14.059471
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.9572906
• LogD (pH = 7.4): 3.9572911
• Log P: 3.9572911
• 摩尔折射率: 103.1758 cm^3
• 极化性: 39.151478 Å^3
• 极化表面积: 67.79 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: 2
• Log P: 3.39
• LOG S: -4.7
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 7