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

• ChemBase编号: 649814
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: c1(nc(c(o1)C)CN(Cc1n(cnn1)C)C)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1c1nc(c(o1)C)CN(Cc1nncn1C)C)OC
• InChI: InChI=1S/C18H23N5O3/c1-12-15(9-22(2)10-17-21-19-11-23(17)3)20-18(26-12)14-8-13(24-4)6-7-16(14)25-5/h6-8,11H,9-10H2,1-5H3
• InChIKey: HRDGMBASKNRWIW-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-4H-1,2,4-triazol-3-yl)methyl]amine
• IUPAC传统名: {[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)[(4-methyl-1,2,4-triazol-3-yl)methyl]amine
• 别名: 1-[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]-N-methyl-N-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.62398034
• LogD (pH = 7.4): 0.78686154
• Log P: 0.78938884
• 摩尔折射率: 109.9729 cm^3
• 极化性: 37.738777 Å^3
• 极化表面积: 78.44 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: 7
• 质子供体: 0
• Log P: 2.01
• LOG S: -2.52
• 极化表面积: 78.44 Å^2
• 可自由旋转的化学键: 7