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

• ChemBase编号: 583080
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)OC)C)CN(Cc1ncc[nH]1)C
• Canonical SMILES: COc1cc(ccc1OC)c1nc(c(o1)C)CN(Cc1ncc[nH]1)C
• InChI: InChI=1S/C18H22N4O3/c1-12-14(10-22(2)11-17-19-7-8-20-17)21-18(25-12)13-5-6-15(23-3)16(9-13)24-4/h5-9H,10-11H2,1-4H3,(H,19,20)
• InChIKey: DEUZVPVMSHVGJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(1H-imidazol-2-ylmethyl)methylamine
• IUPAC传统名: {[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(1H-imidazol-2-ylmethyl)methylamine
• 别名: 1-[2-(3,4-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): 0.79898584
• LogD (pH = 7.4): 1.4958514
• Log P: 1.5261644
• 摩尔折射率: 104.86 cm^3
• 极化性: 36.841213 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: 2.54
• LOG S: -2.86
• 极化表面积: 76.41 Å^2
• 可自由旋转的化学键: 7