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

• ChemBase编号: 861560
• 分子式: C17H21N7O2
• 平均质量: 355.39434
• 单一同位素质量: 355.17567295
• SMILES: n1(nnnc1C)c1ccc(CC(=O)N(Cc2nc(on2)C(C)C)C)cc1
• Canonical SMILES: O=C(N(Cc1noc(n1)C(C)C)C)Cc1ccc(cc1)n1nnnc1C
• InChI: InChI=1S/C17H21N7O2/c1-11(2)17-18-15(20-26-17)10-23(4)16(25)9-13-5-7-14(8-6-13)24-12(3)19-21-22-24/h5-8,11H,9-10H2,1-4H3
• InChIKey: NGDSTIFRHFIZTG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.911962
• LogD (pH = 7.4): 1.9119624
• Log P: 1.9119624
• 摩尔折射率: 98.7383 cm^3
• 极化性: 36.183437 Å^3
• 极化表面积: 102.83 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: 7
• 质子供体: 0
• Log P: 0.82
• LOG S: -2.49
• 极化表面积: 102.83 Å^2
• 可自由旋转的化学键: 6