4-methyl-2-{3-[2-(methylsulfanyl)ethyl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl}-3,4-dihydro-2H-1,4-benzoxazine

• ChemBase编号: 558131
• 分子式: C16H19F3N4OS
• 平均质量: 372.4084696
• 单一同位素质量: 372.12316691
• SMILES: c1(n(nc(n1)CCSC)CC(F)(F)F)C1Oc2c(N(C1)C)cccc2
• Canonical SMILES: CSCCc1nn(c(n1)C1CN(C)c2c(O1)cccc2)CC(F)(F)F
• InChI: InChI=1S/C16H19F3N4OS/c1-22-9-13(24-12-6-4-3-5-11(12)22)15-20-14(7-8-25-2)21-23(15)10-16(17,18)19/h3-6,13H,7-10H2,1-2H3
• InChIKey: GDLMRXMJOBQNGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-{3-[2-(methylsulfanyl)ethyl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl}-3,4-dihydro-2H-1,4-benzoxazine
• IUPAC传统名: 4-methyl-2-{5-[2-(methylsulfanyl)ethyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl}-2,3-dihydro-1,4-benzoxazine
• 别名: 4-methyl-2-[3-[2-(methylthio)ethyl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]-3,4-dihydro-2H-1,4-benzoxazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.0040407
• LogD (pH = 7.4): 4.004063
• Log P: 4.0040636
• 摩尔折射率: 103.8989 cm^3
• 极化性: 33.88246 Å^3
• 极化表面积: 43.18 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: 0
• Log P: 2.84
• LOG S: -4.34
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 6