N-[2-(methylsulfanyl)ethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carboxamide

• ChemBase编号: 861558
• 分子式: C18H15F3N2O2S
• 平均质量: 380.3841096
• 单一同位素质量: 380.08063339
• SMILES: n1c(oc2c1cc(C(=O)NCCSC)cc2)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: CSCCNC(=O)c1ccc2c(c1)nc(o2)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C18H15F3N2O2S/c1-26-9-8-22-16(24)12-4-7-15-14(10-12)23-17(25-15)11-2-5-13(6-3-11)18(19,20)21/h2-7,10H,8-9H2,1H3,(H,22,24)
• InChIKey: HMEXDIMWDUPDFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(methylsulfanyl)ethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carboxamide
• IUPAC传统名: N-[2-(methylsulfanyl)ethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carboxamide
• 别名: N-[2-(methylthio)ethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.487455
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.089169
• LogD (pH = 7.4): 4.0891695
• Log P: 4.0891695
• 摩尔折射率: 104.8994 cm^3
• 极化性: 36.505875 Å^3
• 极化表面积: 55.13 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: 3
• 质子供体: 1
• Log P: 4.51
• LOG S: -6.85
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 4