2-[2-(2,6-dimethoxy-4-methylphenyl)-4-methylphenoxy]acetamide

• ChemBase编号: 794680
• 分子式: C18H21NO4
• 平均质量: 315.36364
• 单一同位素质量: 315.14705816
• SMILES: c1(c2c(OCC(=O)N)ccc(c2)C)c(cc(cc1OC)C)OC
• Canonical SMILES: COc1cc(C)cc(c1c1cc(C)ccc1OCC(=O)N)OC
• InChI: InChI=1S/C18H21NO4/c1-11-5-6-14(23-10-17(19)20)13(7-11)18-15(21-3)8-12(2)9-16(18)22-4/h5-9H,10H2,1-4H3,(H2,19,20)
• InChIKey: QDWOSIRSEPLPJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(2,6-dimethoxy-4-methylphenyl)-4-methylphenoxy]acetamide
• IUPAC传统名: 2-[2-(2,6-dimethoxy-4-methylphenyl)-4-methylphenoxy]acetamide
• 别名: 2-[(2',6'-dimethoxy-4',5-dimethylbiphenyl-2-yl)oxy]acetamide

理论计算性质

JChem

• Acid pKa: 15.558841
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.845341
• LogD (pH = 7.4): 2.845341
• Log P: 2.845341
• 摩尔折射率: 88.573 cm^3
• 极化性: 35.41031 Å^3
• 极化表面积: 70.78 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: 4
• 质子供体: 1
• Log P: 2.4
• LOG S: -3.55
• 极化表面积: 70.78 Å^2
• 可自由旋转的化学键: 6