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

• ChemBase编号: 485171
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c1(nc(c(o1)C)CN(Cc1ncc[nH]1)C)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1c1nc(c(o1)C)CN(Cc1ncc[nH]1)C)OC
• InChI: InChI=1S/C18H22N4O3/c1-12-15(10-22(2)11-17-19-7-8-20-17)21-18(25-12)14-9-13(23-3)5-6-16(14)24-4/h5-9H,10-11H2,1-4H3,(H,19,20)
• InChIKey: UDSFIEDIANVTJY-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}(1H-imidazol-2-ylmethyl)methylamine
• IUPAC传统名: {[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(1H-imidazol-2-ylmethyl)methylamine
• 别名: 1-[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]-N-(1H-imidazol-2-ylmethyl)-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 12.618449
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.80242395
• LogD (pH = 7.4): 1.4960587
• Log P: 1.5261644
• 摩尔折射率: 104.86 cm^3
• 极化性: 36.845955 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: 2.25
• LOG S: -2.6
• 极化表面积: 76.41 Å^2
• 可自由旋转的化学键: 7