({3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)[(3-methoxyphenyl)methyl]methylamine

• ChemBase编号: 325096
• 分子式: C19H20ClN3O2
• 平均质量: 357.834
• 单一同位素质量: 357.12440458
• SMILES: n1c(onc1Cc1c(Cl)cccc1)CN(Cc1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)CN(Cc1onc(n1)Cc1ccccc1Cl)C
• InChI: InChI=1S/C19H20ClN3O2/c1-23(12-14-6-5-8-16(10-14)24-2)13-19-21-18(22-25-19)11-15-7-3-4-9-17(15)20/h3-10H,11-13H2,1-2H3
• InChIKey: HDDMIVGRPMDFFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)[(3-methoxyphenyl)methyl]methylamine
• IUPAC传统名: ({3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)[(3-methoxyphenyl)methyl]methylamine
• 别名: 1-[3-(2-chlorobenzyl)-1,2,4-oxadiazol-5-yl]-N-(3-methoxybenzyl)-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4410355
• LogD (pH = 7.4): 4.270898
• Log P: 4.304065
• 摩尔折射率: 99.7707 cm^3
• 极化性: 37.817486 Å^3
• 极化表面积: 51.39 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: 5
• 质子供体: 0
• Log P: 3.56
• LOG S: -2.77
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 6