3-(2,3-dimethoxy-5-methylphenyl)-N-methylbenzamide

• ChemBase编号: 641022
• 分子式: C17H19NO3
• 平均质量: 285.33766
• 单一同位素质量: 285.13649347
• SMILES: c1(c(c(cc(c1)C)OC)OC)c1cc(C(=O)NC)ccc1
• Canonical SMILES: CNC(=O)c1cccc(c1)c1cc(C)cc(c1OC)OC
• InChI: InChI=1S/C17H19NO3/c1-11-8-14(16(21-4)15(9-11)20-3)12-6-5-7-13(10-12)17(19)18-2/h5-10H,1-4H3,(H,18,19)
• InChIKey: IWDDXLSMQYTENB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dimethoxy-5-methylphenyl)-N-methylbenzamide
• IUPAC传统名: 3-(2,3-dimethoxy-5-methylphenyl)-N-methylbenzamide
• 别名: 2',3'-dimethoxy-N,5'-dimethylbiphenyl-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.941408
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8928661
• LogD (pH = 7.4): 2.8928664
• Log P: 2.8928664
• 摩尔折射率: 83.1369 cm^3
• 极化性: 32.75944 Å^3
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.34
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 4