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

• ChemBase编号: 342423
• 分子式: C22H23F3N4O4S
• 平均质量: 496.5026296
• 单一同位素质量: 496.1392109
• SMILES: n1(c(nnc1CNC(=O)c1oc(cc1)COC)SCC1OCCC1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: COCc1ccc(o1)C(=O)NCc1nnc(n1c1cccc(c1)C(F)(F)F)SCC1CCCO1
• InChI: InChI=1S/C22H23F3N4O4S/c1-31-12-16-7-8-18(33-16)20(30)26-11-19-27-28-21(34-13-17-6-3-9-32-17)29(19)15-5-2-4-14(10-15)22(23,24)25/h2,4-5,7-8,10,17H,3,6,9,11-13H2,1H3,(H,26,30)
• InChIKey: JFJDKVHQSSHNAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 91.41 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true
• Acid pKa: 13.685519
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.853144
• LogD (pH = 7.4): 2.853158
• Log P: 2.8531582
• 摩尔折射率: 132.6366 cm^3
• 极化性: 45.478706 Å^3

Provided by Chembridge

• 极化表面积: 91.41 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 7
• 质子供体: 1
• Log P: 1.95
• LOG S: -7.26