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

• ChemBase编号: 529419
• 分子式: C23H23FN4O4S
• 平均质量: 470.5165232
• 单一同位素质量: 470.14240446
• SMILES: n1(c(nnc1CCNC(=O)c1cc2c(OCO2)cc1)SCC1OCCC1)c1c(F)cccc1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)NCCc1nnc(n1c1ccccc1F)SCC1CCCO1
• InChI: InChI=1S/C23H23FN4O4S/c24-17-5-1-2-6-18(17)28-21(26-27-23(28)33-13-16-4-3-11-30-16)9-10-25-22(29)15-7-8-19-20(12-15)32-14-31-19/h1-2,5-8,12,16H,3-4,9-11,13-14H2,(H,25,29)
• InChIKey: RPKVINPBISLUCD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.614561
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.1222076
• LogD (pH = 7.4): 3.1222332
• Log P: 3.1222334
• 摩尔折射率: 133.5101 cm^3
• 极化性: 47.07653 Å^3
• 极化表面积: 87.5 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.93
• LOG S: -6.41
• 极化表面积: 87.5 Å^2
• 可自由旋转的化学键: 8