N-[2-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-1,2,3-benzotriazole-5-carboxamide

• ChemBase编号: 830327
• 分子式: C15H16N6O2
• 平均质量: 312.32654
• 单一同位素质量: 312.13347378
• SMILES: n1c(onc1CCNC(=O)c1cc2nn[nH]c2cc1)C1CCC1
• Canonical SMILES: O=C(c1ccc2c(c1)nn[nH]2)NCCc1noc(n1)C1CCC1
• InChI: InChI=1S/C15H16N6O2/c22-14(10-4-5-11-12(8-10)19-21-18-11)16-7-6-13-17-15(23-20-13)9-2-1-3-9/h4-5,8-9H,1-3,6-7H2,(H,16,22)(H,18,19,21)
• InChIKey: DITFASYWQLHZEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-1,2,3-benzotriazole-5-carboxamide
• IUPAC传统名: N-[2-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-1,2,3-benzotriazole-5-carboxamide
• 别名: N-[2-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-1,2,3-benzotriazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.217108
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8227209
• LogD (pH = 7.4): 1.7637967
• Log P: 1.8235309
• 摩尔折射率: 83.9129 cm^3
• 极化性: 31.585417 Å^3
• 极化表面积: 109.59 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: 2
• Log P: 1.21
• LOG S: -2.51
• 极化表面积: 109.59 Å^2
• 可自由旋转的化学键: 5