{[5-chloro-3-methoxy-2-(propan-2-yloxy)phenyl]methyl}(methyl)[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amine

• ChemBase编号: 602742
• 分子式: C16H22ClN3O3
• 平均质量: 339.81718
• 单一同位素质量: 339.13496926
• SMILES: n1c(onc1C)CN(Cc1c(c(cc(c1)Cl)OC)OC(C)C)C
• Canonical SMILES: COc1cc(Cl)cc(c1OC(C)C)CN(Cc1onc(n1)C)C
• InChI: InChI=1S/C16H22ClN3O3/c1-10(2)22-16-12(6-13(17)7-14(16)21-5)8-20(4)9-15-18-11(3)19-23-15/h6-7,10H,8-9H2,1-5H3
• InChIKey: YABBJQQVYPBTFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5-chloro-3-methoxy-2-(propan-2-yloxy)phenyl]methyl}(methyl)[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amine
• IUPAC传统名: [(5-chloro-2-isopropoxy-3-methoxyphenyl)methyl](methyl)[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amine
• 别名: (5-chloro-2-isopropoxy-3-methoxybenzyl)methyl[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7683213
• LogD (pH = 7.4): 3.056886
• Log P: 3.0621426
• 摩尔折射率: 90.6794 cm^3
• 极化性: 34.468777 Å^3
• 极化表面积: 60.62 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: 0
• Log P: 3.38
• LOG S: -3.56
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 7