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

• ChemBase编号: 818909
• 分子式: C17H21N7O2
• 平均质量: 355.39434
• 单一同位素质量: 355.17567295
• SMILES: n1(C(C(=O)N(Cc2nc(on2)C(C)C)C)c2ccccc2)nnnc1C
• Canonical SMILES: O=C(C(n1nnnc1C)c1ccccc1)N(Cc1noc(n1)C(C)C)C
• InChI: InChI=1S/C17H21N7O2/c1-11(2)16-18-14(20-26-16)10-23(4)17(25)15(13-8-6-5-7-9-13)24-12(3)19-21-22-24/h5-9,11,15H,10H2,1-4H3
• InChIKey: IAJYHCQPRQKVEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)-2-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-(5-methyl-1,2,3,4-tetrazol-1-yl)-2-phenylacetamide
• 别名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-2-(5-methyl-1H-tetrazol-1-yl)-2-phenylacetamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.0390449
• LogD (pH = 7.4): 2.0390453
• Log P: 2.0390453
• 摩尔折射率: 108.4149 cm^3
• 极化性: 35.53589 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: 1.2
• LOG S: -2.82
• 极化表面积: 102.83 Å^2
• 可自由旋转的化学键: 6