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

• ChemBase编号: 859853
• 分子式: C16H19N7O3
• 平均质量: 357.36716
• 单一同位素质量: 357.1549375
• SMILES: n1c(noc1C(C)C)CN(C(=O)COc1ccc(n2nnnc2)cc1)C
• Canonical SMILES: O=C(N(Cc1noc(n1)C(C)C)C)COc1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C16H19N7O3/c1-11(2)16-18-14(19-26-16)8-22(3)15(24)9-25-13-6-4-12(5-7-13)23-10-17-20-21-23/h4-7,10-11H,8-9H2,1-3H3
• InChIKey: SBZLEFABFSAOMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.54393
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.3561181
• LogD (pH = 7.4): 1.3561182
• Log P: 1.3561182
• 摩尔折射率: 95.5378 cm^3
• 极化性: 35.143753 Å^3
• 极化表面积: 112.06 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: 8
• 质子供体: 0
• Log P: 0.24
• LOG S: -3.32
• 极化表面积: 112.06 Å^2
• 可自由旋转的化学键: 7