N-{2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-1H-1,2,4-triazol-5-yl]ethyl}-4-fluorobenzamide

• ChemBase编号: 326374
• 分子式: C20H19FN4O3
• 平均质量: 382.3882632
• 单一同位素质量: 382.14411871
• SMILES: n1(c(nc(n1)C)CCNC(=O)c1ccc(cc1)F)c1cc2c(OCCO2)cc1
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCCc1nc(nn1c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C20H19FN4O3/c1-13-23-19(8-9-22-20(26)14-2-4-15(21)5-3-14)25(24-13)16-6-7-17-18(12-16)28-11-10-27-17/h2-7,12H,8-11H2,1H3,(H,22,26)
• InChIKey: OCIYTNJAJOJBBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-1H-1,2,4-triazol-5-yl]ethyl}-4-fluorobenzamide
• IUPAC传统名: N-{2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1,2,4-triazol-3-yl]ethyl}-4-fluorobenzamide
• 别名: N-{2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-1H-1,2,4-triazol-5-yl]ethyl}-4-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 14.761334
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5142426
• LogD (pH = 7.4): 2.514275
• Log P: 2.5142756
• 摩尔折射率: 102.0061 cm^3
• 极化性: 38.39964 Å^3
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.87
• LOG S: -4.44
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 5