2-(2H-1,2,3-benzotriazol-2-yl)-N-methyl-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}acetamide

• ChemBase编号: 384598
• 分子式: C15H18N6O2
• 平均质量: 314.34242
• 单一同位素质量: 314.14912385
• SMILES: n1(nc2c(n1)cccc2)CC(=O)N(Cc1nc(on1)C(C)C)C
• Canonical SMILES: O=C(N(Cc1noc(n1)C(C)C)C)Cn1nc2c(n1)cccc2
• InChI: InChI=1S/C15H18N6O2/c1-10(2)15-16-13(19-23-15)8-20(3)14(22)9-21-17-11-6-4-5-7-12(11)18-21/h4-7,10H,8-9H2,1-3H3
• InChIKey: CNGIUBDGOHVVQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,2,3-benzotriazol-2-yl)-N-methyl-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}acetamide
• IUPAC传统名: 2-(1,2,3-benzotriazol-2-yl)-N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylacetamide
• 别名: 2-(2H-1,2,3-benzotriazol-2-yl)-N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylacetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1879964
• LogD (pH = 7.4): 2.1879966
• Log P: 2.1879966
• 摩尔折射率: 95.6779 cm^3
• 极化性: 32.507732 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: 1.96
• LOG S: -3.17
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 5