N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[(2,6-difluorophenyl)methyl]-N-methyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 828262
• 分子式: C18H14F2N6O2
• 平均质量: 384.3395664
• 单一同位素质量: 384.11463016
• SMILES: c1(nnn(c1)Cc1c(F)cccc1F)C(=O)N(Cc1cc2c(non2)cc1)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)Cc1c(F)cccc1F)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C18H14F2N6O2/c1-25(8-11-5-6-15-16(7-11)23-28-22-15)18(27)17-10-26(24-21-17)9-12-13(19)3-2-4-14(12)20/h2-7,10H,8-9H2,1H3
• InChIKey: ZKAPVBBJTFQBMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[(2,6-difluorophenyl)methyl]-N-methyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[(2,6-difluorophenyl)methyl]-N-methyl-1,2,3-triazole-4-carboxamide
• 别名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-(2,6-difluorobenzyl)-N-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): 2.7884455
• LogD (pH = 7.4): 2.7884455
• Log P: 2.7884455
• 摩尔折射率: 107.553 cm^3
• 极化性: 35.840225 Å^3
• 极化表面积: 89.94 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: 6
• 质子供体: 0
• Log P: 0.99
• LOG S: -2.85
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 5