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

• ChemBase编号: 821982
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: n1nc2c(n1C)ccc(C(=O)NCc1nc(no1)C1CCCCC1)c2
• Canonical SMILES: O=C(c1ccc2c(c1)nnn2C)NCc1onc(n1)C1CCCCC1
• InChI: InChI=1S/C17H20N6O2/c1-23-14-8-7-12(9-13(14)20-22-23)17(24)18-10-15-19-16(21-25-15)11-5-3-2-4-6-11/h7-9,11H,2-6,10H2,1H3,(H,18,24)
• InChIKey: SXYBTXITNWUQCD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.050234
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.508815
• LogD (pH = 7.4): 2.5088158
• Log P: 2.5088158
• 摩尔折射率: 103.6315 cm^3
• 极化性: 35.174904 Å^3
• 极化表面积: 98.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.3
• 极化表面积: 98.73 Å^2
• 可自由旋转的化学键: 4