1-[(2,6-difluorophenyl)methyl]-N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 381319
• 分子式: C20H18F2N4O3
• 平均质量: 400.3787264
• 单一同位素质量: 400.1346969
• SMILES: c1(nnn(c1)Cc1c(F)cccc1F)C(=O)NCCC1Oc2c(OC1)cccc2
• Canonical SMILES: O=C(c1nnn(c1)Cc1c(F)cccc1F)NCCC1COc2c(O1)cccc2
• InChI: InChI=1S/C20H18F2N4O3/c21-15-4-3-5-16(22)14(15)10-26-11-17(24-25-26)20(27)23-9-8-13-12-28-18-6-1-2-7-19(18)29-13/h1-7,11,13H,8-10,12H2,(H,23,27)
• InChIKey: CWABIQFVACIMMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,6-difluorophenyl)methyl]-N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2,6-difluorophenyl)methyl]-N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(2,6-difluorobenzyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.721336
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9248536
• LogD (pH = 7.4): 2.9248354
• Log P: 2.9248538
• 摩尔折射率: 111.5489 cm^3
• 极化性: 37.52758 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: 3.03
• LOG S: -5.62
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 6