[(5-chloro-2,3-dimethoxyphenyl)methyl](methyl)[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amine

• ChemBase编号: 755653
• 分子式: C14H18ClN3O3
• 平均质量: 311.76402
• 单一同位素质量: 311.10366913
• SMILES: n1c(noc1C)CN(Cc1c(c(cc(c1)Cl)OC)OC)C
• Canonical SMILES: COc1c(CN(Cc2noc(n2)C)C)cc(cc1OC)Cl
• InChI: InChI=1S/C14H18ClN3O3/c1-9-16-13(17-21-9)8-18(2)7-10-5-11(15)6-12(19-3)14(10)20-4/h5-6H,7-8H2,1-4H3
• InChIKey: MKUXXXOYXZUINO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-chloro-2,3-dimethoxyphenyl)methyl](methyl)[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amine
• IUPAC传统名: [(5-chloro-2,3-dimethoxyphenyl)methyl](methyl)[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amine
• 别名: (5-chloro-2,3-dimethoxybenzyl)methyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2277637
• LogD (pH = 7.4): 2.300848
• Log P: 2.301864
• 摩尔折射率: 81.512 cm^3
• 极化性: 30.807579 Å^3
• 极化表面积: 60.62 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: 6
• 质子供体: 0
• Log P: 2.5
• LOG S: -2.6
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 6