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

• ChemBase编号: 574806
• 分子式: C15H16F3N3OS
• 平均质量: 343.3672496
• 单一同位素质量: 343.09661781
• SMILES: n1c(onc1Cc1cc(C(F)(F)F)ccc1)CN1CCSCC1
• Canonical SMILES: FC(c1cccc(c1)Cc1noc(n1)CN1CCSCC1)(F)F
• InChI: InChI=1S/C15H16F3N3OS/c16-15(17,18)12-3-1-2-11(8-12)9-13-19-14(22-20-13)10-21-4-6-23-7-5-21/h1-3,8H,4-7,9-10H2
• InChIKey: RUCCGBVCHCYSHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methyl]thiomorpholine
• IUPAC传统名: 4-[(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methyl]thiomorpholine
• 别名: 4-({3-[3-(trifluoromethyl)benzyl]-1,2,4-oxadiazol-5-yl}methyl)thiomorpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7184184
• LogD (pH = 7.4): 3.3796666
• Log P: 3.3999977
• 摩尔折射率: 85.2239 cm^3
• 极化性: 30.984076 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: 2.93
• LOG S: -3.49
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4