(1H-imidazol-2-ylmethyl)({[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl})methylamine

• ChemBase编号: 324537
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(nc(c(o1)C)CN(Cc1ncc[nH]1)C)c1c(c(c(cc1)OC)C)C
• Canonical SMILES: COc1ccc(c(c1C)C)c1nc(c(o1)C)CN(Cc1ncc[nH]1)C
• InChI: InChI=1S/C19H24N4O2/c1-12-13(2)17(24-5)7-6-15(12)19-22-16(14(3)25-19)10-23(4)11-18-20-8-9-21-18/h6-9H,10-11H2,1-5H3,(H,20,21)
• InChIKey: VKJHUQSNRRUWPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1H-imidazol-2-ylmethyl)({[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl})methylamine
• IUPAC传统名: (1H-imidazol-2-ylmethyl)({[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl})methylamine
• 别名: (1H-imidazol-2-ylmethyl){[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}methylamine

理论计算性质

JChem

• Acid pKa: 12.618449
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9829004
• LogD (pH = 7.4): 2.680329
• Log P: 2.7106786
• 摩尔折射率: 108.4792 cm^3
• 极化性: 37.846607 Å^3
• 极化表面积: 67.18 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: 5
• 质子供体: 1
• Log P: 3.39
• LOG S: -3.56
• 极化表面积: 67.18 Å^2
• 可自由旋转的化学键: 6