N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-1-[(4-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 636610
• 分子式: C20H19FN4O3
• 平均质量: 382.3882632
• 单一同位素质量: 382.14411871
• SMILES: c1(nnn(c1)Cc1ccc(F)cc1)C(=O)NCCC1Oc2c(OC1)cccc2
• Canonical SMILES: Fc1ccc(cc1)Cn1nnc(c1)C(=O)NCCC1COc2c(O1)cccc2
• InChI: InChI=1S/C20H19FN4O3/c21-15-7-5-14(6-8-15)11-25-12-17(23-24-25)20(26)22-10-9-16-13-27-18-3-1-2-4-19(18)28-16/h1-8,12,16H,9-11,13H2,(H,22,26)
• InChIKey: VSKZLYXJCYOZGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-1-[(4-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-1-[(4-fluorophenyl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-1-(4-fluorobenzyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.721696
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7821517
• LogD (pH = 7.4): 2.7821336
• Log P: 2.782152
• 摩尔折射率: 111.3325 cm^3
• 极化性: 37.77046 Å^3
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.88
• LOG S: -5.68
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 6