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

• ChemBase编号: 714230
• 分子式: C16H20N6O2
• 平均质量: 328.369
• 单一同位素质量: 328.16477391
• SMILES: n1nc2c(n1C)ccc(C(=O)N(Cc1nc(on1)CCC)CC)c2
• Canonical SMILES: CCCc1onc(n1)CN(C(=O)c1ccc2c(c1)nnn2C)CC
• InChI: InChI=1S/C16H20N6O2/c1-4-6-15-17-14(19-24-15)10-22(5-2)16(23)11-7-8-13-12(9-11)18-20-21(13)3/h7-9H,4-6,10H2,1-3H3
• InChIKey: KDRCFRLDTLJKHT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1874802
• LogD (pH = 7.4): 2.1874812
• Log P: 2.1874812
• 摩尔折射率: 101.3025 cm^3
• 极化性: 34.059834 Å^3
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.27
• LOG S: -2.68
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 6