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

• ChemBase编号: 332237
• 分子式: C17H16F3N3OS
• 平均质量: 367.3886496
• 单一同位素质量: 367.09661781
• SMILES: n1c(onc1Cc1cc(C(F)(F)F)ccc1)CN(Cc1cscc1)C
• Canonical SMILES: CN(Cc1onc(n1)Cc1cccc(c1)C(F)(F)F)Cc1cscc1
• InChI: InChI=1S/C17H16F3N3OS/c1-23(9-13-5-6-25-11-13)10-16-21-15(22-24-16)8-12-3-2-4-14(7-12)17(18,19)20/h2-7,11H,8-10H2,1H3
• InChIKey: RCNAWLTYSDPCHV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7172847
• LogD (pH = 7.4): 4.520981
• Log P: 4.551786
• 摩尔折射率: 91.5822 cm^3
• 极化性: 33.212357 Å^3
• 极化表面积: 42.16 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: 4
• 质子供体: 0
• Log P: 3.69
• LOG S: -3.98
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 6