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

• ChemBase编号: 675791
• 分子式: C15H20ClN3O3
• 平均质量: 325.7906
• 单一同位素质量: 325.1193192
• SMILES: n1c(noc1C)CN(Cc1c(cc(c(c1)Cl)OC)OC)CC
• Canonical SMILES: CCN(Cc1cc(Cl)c(cc1OC)OC)Cc1noc(n1)C
• InChI: InChI=1S/C15H20ClN3O3/c1-5-19(9-15-17-10(2)22-18-15)8-11-6-12(16)14(21-4)7-13(11)20-3/h6-7H,5,8-9H2,1-4H3
• InChIKey: OXIKUFCPICSFIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-chloro-2,4-dimethoxyphenyl)methyl](ethyl)[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amine
• IUPAC传统名: [(5-chloro-2,4-dimethoxyphenyl)methyl](ethyl)[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amine
• 别名: (5-chloro-2,4-dimethoxybenzyl)ethyl[(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): 2.5081668
• LogD (pH = 7.4): 2.6495125
• Log P: 2.651648
• 摩尔折射率: 86.2606 cm^3
• 极化性: 32.653324 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: 2.72
• LOG S: -2.89
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 7