2-(2,5-dimethylphenoxy)-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]propanamide

• ChemBase编号: 446510
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: n1c([nH]cc1C)CN(C(=O)C(Oc1c(ccc(c1)C)C)C)C
• Canonical SMILES: Cc1ccc(c(c1)OC(C(=O)N(Cc1[nH]cc(n1)C)C)C)C
• InChI: InChI=1S/C17H23N3O2/c1-11-6-7-12(2)15(8-11)22-14(4)17(21)20(5)10-16-18-9-13(3)19-16/h6-9,14H,10H2,1-5H3,(H,18,19)
• InChIKey: CLCDCNFABGFUKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dimethylphenoxy)-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]propanamide
• IUPAC传统名: 2-(2,5-dimethylphenoxy)-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]propanamide
• 别名: 2-(2,5-dimethylphenoxy)-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.999283
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7116528
• LogD (pH = 7.4): 2.3208997
• Log P: 2.340114
• 摩尔折射率: 86.2836 cm^3
• 极化性: 33.12198 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.41
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5