2-methoxy-N-[(4-methyl-1H-imidazol-2-yl)methyl]-2-phenylacetamide

• ChemBase编号: 702346
• 分子式: C14H17N3O2
• 平均质量: 259.30368
• 单一同位素质量: 259.1320768
• SMILES: n1c([nH]cc1C)CNC(=O)C(c1ccccc1)OC
• Canonical SMILES: COC(c1ccccc1)C(=O)NCc1[nH]cc(n1)C
• InChI: InChI=1S/C14H17N3O2/c1-10-8-15-12(17-10)9-16-14(18)13(19-2)11-6-4-3-5-7-11/h3-8,13H,9H2,1-2H3,(H,15,17)(H,16,18)
• InChIKey: PKEDKKABIGNROY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-[(4-methyl-1H-imidazol-2-yl)methyl]-2-phenylacetamide
• IUPAC传统名: 2-methoxy-N-[(4-methyl-1H-imidazol-2-yl)methyl]-2-phenylacetamide
• 别名: 2-methoxy-N-[(4-methyl-1H-imidazol-2-yl)methyl]-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 12.747359
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.13384572
• LogD (pH = 7.4): 0.7467716
• Log P: 0.7662353
• 摩尔折射率: 71.6598 cm^3
• 极化性: 27.76434 Å^3
• 极化表面积: 67.01 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: 2
• Log P: 1.26
• LOG S: -2.17
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 5