1-[(2-chlorophenyl)methyl]-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 567248
• 分子式: C15H15ClN6O3
• 平均质量: 362.771
• 单一同位素质量: 362.08941605
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)NCCOc1nonc1C
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1Cl)NCCOc1nonc1C
• InChI: InChI=1S/C15H15ClN6O3/c1-10-15(20-25-19-10)24-7-6-17-14(23)13-9-22(21-18-13)8-11-4-2-3-5-12(11)16/h2-5,9H,6-8H2,1H3,(H,17,23)
• InChIKey: CWGBTLRBQZJHNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chlorophenyl)methyl]-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2-chlorophenyl)methyl]-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-chlorobenzyl)-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.692821
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7676368
• LogD (pH = 7.4): 1.7676175
• Log P: 1.7676371
• 摩尔折射率: 102.1667 cm^3
• 极化性: 33.36097 Å^3
• 极化表面积: 107.96 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.01
• LOG S: -2.71
• 极化表面积: 107.96 Å^2
• 可自由旋转的化学键: 7