N-[2-(2,4-dimethylphenoxy)ethyl]-4-(2-methoxyacetamido)-N-methylbenzamide

• ChemBase编号: 619508
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: C(=O)(c1ccc(NC(=O)COC)cc1)N(CCOc1c(cc(cc1)C)C)C
• Canonical SMILES: COCC(=O)Nc1ccc(cc1)C(=O)N(CCOc1ccc(cc1C)C)C
• InChI: InChI=1S/C21H26N2O4/c1-15-5-10-19(16(2)13-15)27-12-11-23(3)21(25)17-6-8-18(9-7-17)22-20(24)14-26-4/h5-10,13H,11-12,14H2,1-4H3,(H,22,24)
• InChIKey: IYBJNTJGAVNZKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,4-dimethylphenoxy)ethyl]-4-(2-methoxyacetamido)-N-methylbenzamide
• IUPAC传统名: N-[2-(2,4-dimethylphenoxy)ethyl]-4-(2-methoxyacetamido)-N-methylbenzamide
• 别名: N-[2-(2,4-dimethylphenoxy)ethyl]-4-[(methoxyacetyl)amino]-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 12.525689
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0057194
• LogD (pH = 7.4): 3.0057163
• Log P: 3.0057194
• 摩尔折射率: 106.8808 cm^3
• 极化性: 39.9022 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.01
• LOG S: -4.47
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 8