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

• ChemBase编号: 335312
• 分子式: C24H27FN4O4S
• 平均质量: 486.5589832
• 单一同位素质量: 486.17370458
• SMILES: n1(c(nnc1CCNC(=O)c1cc(cc(c1)OC)OC)SCC1OCCC1)c1c(F)cccc1
• Canonical SMILES: COc1cc(OC)cc(c1)C(=O)NCCc1nnc(n1c1ccccc1F)SCC1CCCO1
• InChI: InChI=1S/C24H27FN4O4S/c1-31-18-12-16(13-19(14-18)32-2)23(30)26-10-9-22-27-28-24(34-15-17-6-5-11-33-17)29(22)21-8-4-3-7-20(21)25/h3-4,7-8,12-14,17H,5-6,9-11,15H2,1-2H3,(H,26,30)
• InChIKey: MQQJKEOILCCBSV-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}-3,5-dimethoxybenzamide
• IUPAC传统名: N-{2-[4-(2-fluorophenyl)-5-[(oxolan-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl]ethyl}-3,5-dimethoxybenzamide
• 别名: N-(2-{4-(2-fluorophenyl)-5-[(tetrahydro-2-furanylmethyl)thio]-4H-1,2,4-triazol-3-yl}ethyl)-3,5-dimethoxybenzamide

理论计算性质

JChem

• Acid pKa: 14.218021
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.183632
• LogD (pH = 7.4): 3.1836572
• Log P: 3.1836574
• 摩尔折射率: 140.6696 cm^3
• 极化性: 49.62913 Å^3
• 极化表面积: 87.5 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.37
• LOG S: -7.03
• 极化表面积: 87.5 Å^2
• 可自由旋转的化学键: 8