{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)[(4-methyl-1H-imidazol-2-yl)methyl]amine

• ChemBase编号: 767922
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(nc(c(o1)C)CN(Cc1nc(c[nH]1)C)C)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1c1oc(c(n1)CN(Cc1[nH]cc(n1)C)C)C)OC
• InChI: InChI=1S/C19H24N4O3/c1-12-9-20-18(21-12)11-23(3)10-16-13(2)26-19(22-16)15-8-14(24-4)6-7-17(15)25-5/h6-9H,10-11H2,1-5H3,(H,20,21)
• InChIKey: VZKVVYNEHYTWCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)[(4-methyl-1H-imidazol-2-yl)methyl]amine
• IUPAC传统名: {[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)[(4-methyl-1H-imidazol-2-yl)methyl]amine
• 别名: 1-[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 14.010563
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9079561
• LogD (pH = 7.4): 1.6323467
• Log P: 1.6575346
• 摩尔折射率: 109.4515 cm^3
• 极化性: 38.610218 Å^3
• 极化表面积: 76.41 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: 6
• 质子供体: 1
• Log P: 2.71
• LOG S: -3.1
• 极化表面积: 76.41 Å^2
• 可自由旋转的化学键: 7