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

• ChemBase编号: 685948
• 分子式: C16H14F3N3OS
• 平均质量: 353.3620696
• 单一同位素质量: 353.08096774
• SMILES: n1c(noc1CN(Cc1sccc1)C)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: CN(Cc1cccs1)Cc1onc(n1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C16H14F3N3OS/c1-22(9-13-3-2-8-24-13)10-14-20-15(21-23-14)11-4-6-12(7-5-11)16(17,18)19/h2-8H,9-10H2,1H3
• InChIKey: MXWNJRZGTLHANN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl(thiophen-2-ylmethyl)({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)amine
• IUPAC传统名: methyl(thiophen-2-ylmethyl)({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)amine
• 别名: N-methyl-1-(2-thienyl)-N-({3-[4-(trifluoromethyl)phenyl]-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): 3.304614
• LogD (pH = 7.4): 4.6319475
• Log P: 4.7626047
• 摩尔折射率: 97.4311 cm^3
• 极化性: 32.104904 Å^3
• 极化表面积: 42.16 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: 4
• 质子供体: 0
• Log P: 3.73
• LOG S: -3.95
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5