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

• ChemBase编号: 485543
• 分子式: C25H22F3N5O3S
• 平均质量: 529.5340896
• 单一同位素质量: 529.13954525
• SMILES: n1(c(nnc1CNC(=O)c1cc(no1)c1ccccc1)SCC1OCCC1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(c1onc(c1)c1ccccc1)NCc1nnc(n1c1cccc(c1)C(F)(F)F)SCC1CCCO1
• InChI: InChI=1S/C25H22F3N5O3S/c26-25(27,28)17-8-4-9-18(12-17)33-22(30-31-24(33)37-15-19-10-5-11-35-19)14-29-23(34)21-13-20(32-36-21)16-6-2-1-3-7-16/h1-4,6-9,12-13,19H,5,10-11,14-15H2,(H,29,34)
• InChIKey: JLFYVBXVALWGOP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.61635
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.314741
• LogD (pH = 7.4): 4.3147326
• Log P: 4.314756
• 摩尔折射率: 144.8848 cm^3
• 极化性: 51.0164 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: 3.86
• LOG S: -8.71
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 8