1-[(2,6-difluorophenyl)methyl]-N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 553772
• 分子式: C20H16F2N6O2
• 平均质量: 410.3768464
• 单一同位素质量: 410.13028022
• SMILES: c1(nnn(c1)Cc1c(F)cccc1F)C(=O)N(Cc1oc(nn1)c1ccccc1)C
• Canonical SMILES: O=C(c1nnn(c1)Cc1c(F)cccc1F)N(Cc1nnc(o1)c1ccccc1)C
• InChI: InChI=1S/C20H16F2N6O2/c1-27(12-18-24-25-19(30-18)13-6-3-2-4-7-13)20(29)17-11-28(26-23-17)10-14-15(21)8-5-9-16(14)22/h2-9,11H,10,12H2,1H3
• InChIKey: LDSLDISPONVHRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,6-difluorophenyl)methyl]-N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2,6-difluorophenyl)methyl]-N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(2,6-difluorobenzyl)-N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5177991
• LogD (pH = 7.4): 2.5177994
• Log P: 2.5177994
• 摩尔折射率: 126.8304 cm^3
• 极化性: 38.58609 Å^3
• 极化表面积: 89.94 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: 7
• 质子供体: 0
• Log P: 1.03
• LOG S: -3.21
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 6