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

• ChemBase编号: 678628
• 分子式: C18H21NO3
• 平均质量: 299.36424
• 单一同位素质量: 299.15214354
• SMILES: c1(c2c(C(=O)N(C)C)cccc2)c(c(cc(c1)C)OC)OC
• Canonical SMILES: COc1cc(C)cc(c1OC)c1ccccc1C(=O)N(C)C
• InChI: InChI=1S/C18H21NO3/c1-12-10-15(17(22-5)16(11-12)21-4)13-8-6-7-9-14(13)18(20)19(2)3/h6-11H,1-5H3
• InChIKey: HQIYDBGDZLCFOX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1165423
• LogD (pH = 7.4): 3.1165426
• Log P: 3.1165426
• 摩尔折射率: 88.0336 cm^3
• 极化性: 34.60831 Å^3
• 极化表面积: 38.77 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: 0
• Log P: 1.69
• LOG S: -2.83
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 4