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

• ChemBase编号: 579609
• 分子式: C17H21N7O2
• 平均质量: 355.39434
• 单一同位素质量: 355.17567295
• SMILES: n1nn(cn1)Cc1ccc(C(=O)N(Cc2nnc(o2)CC)C(C)C)cc1
• Canonical SMILES: CCc1nnc(o1)CN(C(=O)c1ccc(cc1)Cn1cnnn1)C(C)C
• InChI: InChI=1S/C17H21N7O2/c1-4-15-19-20-16(26-15)10-24(12(2)3)17(25)14-7-5-13(6-8-14)9-23-11-18-21-22-23/h5-8,11-12H,4,9-10H2,1-3H3
• InChIKey: LAJOMRXGIVVKQH-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)-4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzamide
• IUPAC传统名: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-isopropyl-4-(1,2,3,4-tetrazol-1-ylmethyl)benzamide
• 别名: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-isopropyl-4-(1H-tetrazol-1-ylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.7512399
• LogD (pH = 7.4): 0.7512401
• Log P: 0.7512401
• 摩尔折射率: 110.1192 cm^3
• 极化性: 35.32894 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: 0.68
• LOG S: -2.37
• 极化表面积: 102.83 Å^2
• 可自由旋转的化学键: 7