5-methyl-N-({5-[(oxolan-2-ylmethyl)sulfanyl]-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl}methyl)-3-phenyl-1,2-oxazole-4-carboxamide

• ChemBase编号: 562360
• 分子式: C26H24F3N5O3S
• 平均质量: 543.5606696
• 单一同位素质量: 543.15519531
• SMILES: n1(c(nnc1CNC(=O)c1c(noc1C)c1ccccc1)SCC1OCCC1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(c1c(C)onc1c1ccccc1)NCc1nnc(n1c1cccc(c1)C(F)(F)F)SCC1CCCO1
• InChI: InChI=1S/C26H24F3N5O3S/c1-16-22(23(33-37-16)17-7-3-2-4-8-17)24(35)30-14-21-31-32-25(38-15-20-11-6-12-36-20)34(21)19-10-5-9-18(13-19)26(27,28)29/h2-5,7-10,13,20H,6,11-12,14-15H2,1H3,(H,30,35)
• InChIKey: PXRWWZMZHNFVAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-({5-[(oxolan-2-ylmethyl)sulfanyl]-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl}methyl)-3-phenyl-1,2-oxazole-4-carboxamide
• IUPAC传统名: 5-methyl-N-({5-[(oxolan-2-ylmethyl)sulfanyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl}methyl)-3-phenyl-1,2-oxazole-4-carboxamide
• 别名: 5-methyl-3-phenyl-N-({5-[(tetrahydro-2-furanylmethyl)thio]-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl}methyl)-4-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 13.665233
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.5943007
• LogD (pH = 7.4): 4.594316
• Log P: 4.594316
• 摩尔折射率: 150.157 cm^3
• 极化性: 52.768326 Å^3
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.17
• LOG S: -7.32
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 8