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

• ChemBase编号: 504799
• 分子式: C15H16N6O3
• 平均质量: 328.32594
• 单一同位素质量: 328.1283884
• SMILES: n1c(onc1CCNC(=O)c1cc2nn[nH]c2cc1)C1OCCC1
• Canonical SMILES: O=C(c1ccc2c(c1)nn[nH]2)NCCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C15H16N6O3/c22-14(9-3-4-10-11(8-9)19-21-18-10)16-6-5-13-17-15(24-20-13)12-2-1-7-23-12/h3-4,8,12H,1-2,5-7H2,(H,16,22)(H,18,19,21)
• InChIKey: SVVQYBLYMUMZPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-1H-1,2,3-benzotriazole-5-carboxamide
• IUPAC传统名: N-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-1H-1,2,3-benzotriazole-5-carboxamide
• 别名: N-{2-[5-(tetrahydrofuran-2-yl)-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: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.0074999
• LogD (pH = 7.4): 0.94857574
• Log P: 1.0083101
• 摩尔折射率: 85.6524 cm^3
• 极化性: 32.386993 Å^3
• 极化表面积: 118.82 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: 7
• 质子供体: 2
• Log P: -0.04
• LOG S: -2.87
• 极化表面积: 118.82 Å^2
• 可自由旋转的化学键: 5