[(2,6-dichloro-3,4-dimethoxyphenyl)methyl](methyl)[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amine

• ChemBase编号: 435578
• 分子式: C14H17Cl2N3O3
• 平均质量: 346.20908
• 单一同位素质量: 345.06469678
• SMILES: c1(c(c(c(cc1Cl)OC)OC)Cl)CN(Cc1nc(no1)C)C
• Canonical SMILES: COc1cc(Cl)c(c(c1OC)Cl)CN(Cc1onc(n1)C)C
• InChI: InChI=1S/C14H17Cl2N3O3/c1-8-17-12(22-18-8)7-19(2)6-9-10(15)5-11(20-3)14(21-4)13(9)16/h5H,6-7H2,1-4H3
• InChIKey: PPEJDLKWVGWJEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2,6-dichloro-3,4-dimethoxyphenyl)methyl](methyl)[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amine
• IUPAC传统名: [(2,6-dichloro-3,4-dimethoxyphenyl)methyl](methyl)[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amine
• 别名: (2,6-dichloro-3,4-dimethoxybenzyl)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): 2.8059633
• LogD (pH = 7.4): 2.8652415
• Log P: 2.8660522
• 摩尔折射率: 86.3168 cm^3
• 极化性: 32.773544 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: 3.29
• LOG S: -3.53
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 6