2-[3-(4-methoxy-3,5-dimethylphenyl)phenoxy]acetamide

• ChemBase编号: 391205
• 分子式: C17H19NO3
• 平均质量: 285.33766
• 单一同位素质量: 285.13649347
• SMILES: c1(cc(c(c(c1)C)OC)C)c1cc(OCC(=O)N)ccc1
• Canonical SMILES: COc1c(C)cc(cc1C)c1cccc(c1)OCC(=O)N
• InChI: InChI=1S/C17H19NO3/c1-11-7-14(8-12(2)17(11)20-3)13-5-4-6-15(9-13)21-10-16(18)19/h4-9H,10H2,1-3H3,(H2,18,19)
• InChIKey: LXTJMOXUFBDIHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(4-methoxy-3,5-dimethylphenyl)phenoxy]acetamide
• IUPAC传统名: 2-[3-(4-methoxy-3,5-dimethylphenyl)phenoxy]acetamide
• 别名: 2-[(4'-methoxy-3',5'-dimethylbiphenyl-3-yl)oxy]acetamide

理论计算性质

JChem

• Acid pKa: 15.487563
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0030122
• LogD (pH = 7.4): 3.0030122
• Log P: 3.0030122
• 摩尔折射率: 82.1098 cm^3
• 极化性: 32.8978 Å^3
• 极化表面积: 61.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.1
• LOG S: -3.93
• 极化表面积: 61.55 Å^2
• 可自由旋转的化学键: 5