2-(2H-1,3-benzodioxol-5-yl)-N-{2-[4-(2-fluorophenyl)-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]ethyl}acetamide

• ChemBase编号: 407902
• 分子式: C24H25FN4O4S
• 平均质量: 484.5431032
• 单一同位素质量: 484.15805452
• SMILES: n1(c(nnc1CCNC(=O)Cc1cc2c(OCO2)cc1)SCC1OCCC1)c1c(F)cccc1
• Canonical SMILES: O=C(Cc1ccc2c(c1)OCO2)NCCc1nnc(n1c1ccccc1F)SCC1CCCO1
• InChI: InChI=1S/C24H25FN4O4S/c25-18-5-1-2-6-19(18)29-22(27-28-24(29)34-14-17-4-3-11-31-17)9-10-26-23(30)13-16-7-8-20-21(12-16)33-15-32-20/h1-2,5-8,12,17H,3-4,9-11,13-15H2,(H,26,30)
• InChIKey: UXGOYJJIQADDCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-yl)-N-{2-[4-(2-fluorophenyl)-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]ethyl}acetamide
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-yl)-N-{2-[4-(2-fluorophenyl)-5-[(oxolan-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl]ethyl}acetamide
• 别名: 2-(1,3-benzodioxol-5-yl)-N-(2-{4-(2-fluorophenyl)-5-[(tetrahydro-2-furanylmethyl)thio]-4H-1,2,4-triazol-3-yl}ethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.485697
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.1023734
• LogD (pH = 7.4): 3.1023984
• Log P: 3.1023989
• 摩尔折射率: 137.5615 cm^3
• 极化性: 49.11806 Å^3
• 极化表面积: 87.5 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.54
• LOG S: -6.17
• 极化表面积: 87.5 Å^2
• 可自由旋转的化学键: 9