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

• ChemBase编号: 495002
• 分子式: C17H21N7O2
• 平均质量: 355.39434
• 单一同位素质量: 355.17567295
• SMILES: n1(nnnc1)c1ccc(CC(=O)N(Cc2nnc(o2)CC)C(C)C)cc1
• Canonical SMILES: CCc1nnc(o1)CN(C(=O)Cc1ccc(cc1)n1cnnn1)C(C)C
• InChI: InChI=1S/C17H21N7O2/c1-4-15-19-20-16(26-15)10-23(12(2)3)17(25)9-13-5-7-14(8-6-13)24-11-18-21-22-24/h5-8,11-12H,4,9-10H2,1-3H3
• InChIKey: IGJFGZNPEIZYDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-(propan-2-yl)-2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]acetamide
• IUPAC传统名: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-isopropyl-2-[4-(1,2,3,4-tetrazol-1-yl)phenyl]acetamide
• 别名: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-isopropyl-2-[4-(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): 0.6648907
• LogD (pH = 7.4): 0.6648908
• Log P: 0.6648908
• 摩尔折射率: 99.0163 cm^3
• 极化性: 36.260597 Å^3
• 极化表面积: 102.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.04
• LOG S: -2.68
• 极化表面积: 102.83 Å^2
• 可自由旋转的化学键: 7