2-{[(2,4-dimethoxyphenyl)methyl]amino}-N-(2,3-dimethylphenyl)acetamide

• ChemBase编号: 682370
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: c1(NC(=O)CNCc2c(cc(cc2)OC)OC)c(c(ccc1)C)C
• Canonical SMILES: COc1cc(OC)ccc1CNCC(=O)Nc1cccc(c1C)C
• InChI: InChI=1S/C19H24N2O3/c1-13-6-5-7-17(14(13)2)21-19(22)12-20-11-15-8-9-16(23-3)10-18(15)24-4/h5-10,20H,11-12H2,1-4H3,(H,21,22)
• InChIKey: ALKUOJRRTLSNPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2,4-dimethoxyphenyl)methyl]amino}-N-(2,3-dimethylphenyl)acetamide
• IUPAC传统名: 2-{[(2,4-dimethoxyphenyl)methyl]amino}-N-(2,3-dimethylphenyl)acetamide
• 别名: 2-[(2,4-dimethoxybenzyl)amino]-N-(2,3-dimethylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.6561365
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1049615
• LogD (pH = 7.4): 2.7582147
• Log P: 3.15538
• 摩尔折射率: 96.6767 cm^3
• 极化性: 36.731014 Å^3
• 极化表面积: 59.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.78
• LOG S: -3.97
• 极化表面积: 59.59 Å^2
• 可自由旋转的化学键: 7