{[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}(methyl)(thiophen-3-ylmethyl)amine

• ChemBase编号: 655815
• 分子式: C15H14ClN3OS
• 平均质量: 319.80916
• 单一同位素质量: 319.05461076
• SMILES: n1c(noc1CN(Cc1cscc1)C)c1cc(Cl)ccc1
• Canonical SMILES: CN(Cc1onc(n1)c1cccc(c1)Cl)Cc1cscc1
• InChI: InChI=1S/C15H14ClN3OS/c1-19(8-11-5-6-21-10-11)9-14-17-15(18-20-14)12-3-2-4-13(16)7-12/h2-7,10H,8-9H2,1H3
• InChIKey: WUOMAVMMEVWGDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}(methyl)(thiophen-3-ylmethyl)amine
• IUPAC传统名: {[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}(methyl)(thiophen-3-ylmethyl)amine
• 别名: 1-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-(3-thienylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0148947
• LogD (pH = 7.4): 4.1894646
• Log P: 4.274873
• 摩尔折射率: 96.4781 cm^3
• 极化性: 32.882263 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.56
• LOG S: -3.02
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5