2,3-dimethoxy-N-[5-methyl-2-(2-methylbenzamido)phenyl]benzamide

• ChemBase编号: 735548
• 分子式: C24H24N2O4
• 平均质量: 404.45836
• 单一同位素质量: 404.17360726
• SMILES: c1(C(=O)Nc2c(NC(=O)c3c(C)cccc3)ccc(c2)C)c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(OC)cccc1C(=O)Nc1cc(C)ccc1NC(=O)c1ccccc1C
• InChI: InChI=1S/C24H24N2O4/c1-15-12-13-19(25-23(27)17-9-6-5-8-16(17)2)20(14-15)26-24(28)18-10-7-11-21(29-3)22(18)30-4/h5-14H,1-4H3,(H,25,27)(H,26,28)
• InChIKey: SZVRQQNVPOIYAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethoxy-N-[5-methyl-2-(2-methylbenzamido)phenyl]benzamide
• IUPAC传统名: 2,3-dimethoxy-N-[5-methyl-2-(2-methylbenzamido)phenyl]benzamide
• 别名: 2,3-dimethoxy-N-{5-methyl-2-[(2-methylbenzoyl)amino]phenyl}benzamide

理论计算性质

JChem

• Acid pKa: 12.34474
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.8685155
• LogD (pH = 7.4): 4.868511
• Log P: 4.8685155
• 摩尔折射率: 120.1338 cm^3
• 极化性: 44.111065 Å^3
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.42
• LOG S: -5.07
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 6