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

• ChemBase编号: 633055
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: c1(nc(c(o1)C)CN(Cc1n(cnn1)CC)C)c1c(C)cccc1
• Canonical SMILES: CCn1cnnc1CN(Cc1nc(oc1C)c1ccccc1C)C
• InChI: InChI=1S/C18H23N5O/c1-5-23-12-19-21-17(23)11-22(4)10-16-14(3)24-18(20-16)15-9-7-6-8-13(15)2/h6-9,12H,5,10-11H2,1-4H3
• InChIKey: YEKAWZJPEXSERX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8052071
• LogD (pH = 7.4): 1.9723533
• Log P: 1.9749607
• 摩尔折射率: 106.8363 cm^3
• 极化性: 36.289253 Å^3
• 极化表面积: 59.98 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: 0
• Log P: 3.06
• LOG S: -3.18
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 6