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

• ChemBase编号: 685189
• 分子式: C19H20ClN3O2
• 平均质量: 357.834
• 单一同位素质量: 357.12440458
• SMILES: n1c(noc1CN(C(c1cc(OC)ccc1)C)C)c1cc(Cl)ccc1
• Canonical SMILES: COc1cccc(c1)C(N(Cc1onc(n1)c1cccc(c1)Cl)C)C
• InChI: InChI=1S/C19H20ClN3O2/c1-13(14-6-5-9-17(11-14)24-3)23(2)12-18-21-19(22-25-18)15-7-4-8-16(20)10-15/h4-11,13H,12H2,1-3H3
• InChIKey: KOSZOQJGZRXALI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1641016
• LogD (pH = 7.4): 4.581917
• Log P: 4.751782
• 摩尔折射率: 110.2543 cm^3
• 极化性: 38.57755 Å^3
• 极化表面积: 51.39 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: 5
• 质子供体: 0
• Log P: 4.14
• LOG S: -3.38
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 5