2-(2,6-dimethoxy-4-methylphenyl)-N-methylbenzamide

• ChemBase编号: 514763
• 分子式: C17H19NO3
• 平均质量: 285.33766
• 单一同位素质量: 285.13649347
• SMILES: c1(c2c(C(=O)NC)cccc2)c(cc(cc1OC)C)OC
• Canonical SMILES: CNC(=O)c1ccccc1c1c(OC)cc(cc1OC)C
• InChI: InChI=1S/C17H19NO3/c1-11-9-14(20-3)16(15(10-11)21-4)12-7-5-6-8-13(12)17(19)18-2/h5-10H,1-4H3,(H,18,19)
• InChIKey: JMXJKYWBJLTVAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,6-dimethoxy-4-methylphenyl)-N-methylbenzamide
• IUPAC传统名: 2-(2,6-dimethoxy-4-methylphenyl)-N-methylbenzamide
• 别名: 2',6'-dimethoxy-N,4'-dimethylbiphenyl-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.202848
• 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: 32.764 Å^3
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.99
• LOG S: -2.98
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 4