{[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}(methyl)[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amine

• ChemBase编号: 702974
• 分子式: C16H20N6O2
• 平均质量: 328.369
• 单一同位素质量: 328.16477391
• SMILES: c1(nnc(o1)C)CN(Cc1cc(Cn2ncnc2)c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1Cn1cncn1)CN(Cc1nnc(o1)C)C
• InChI: InChI=1S/C16H20N6O2/c1-12-19-20-16(24-12)9-21(2)7-13-4-5-15(23-3)14(6-13)8-22-11-17-10-18-22/h4-6,10-11H,7-9H2,1-3H3
• InChIKey: ILKRZGMXSPTBCD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.8486261
• LogD (pH = 7.4): 0.08113799
• Log P: 0.12492888
• 摩尔折射率: 103.0599 cm^3
• 极化性: 33.67225 Å^3
• 极化表面积: 82.1 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: 0.65
• LOG S: -1.14
• 极化表面积: 82.1 Å^2
• 可自由旋转的化学键: 7