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

• ChemBase编号: 648895
• 分子式: C11H17N7O2
• 平均质量: 279.29838
• 单一同位素质量: 279.14437282
• SMILES: n1c(noc1C(C)C)CN(C(=O)CCn1nnnc1)C
• Canonical SMILES: O=C(N(Cc1noc(n1)C(C)C)C)CCn1cnnn1
• InChI: InChI=1S/C11H17N7O2/c1-8(2)11-13-9(14-20-11)6-17(3)10(19)4-5-18-7-12-15-16-18/h7-8H,4-6H2,1-3H3
• InChIKey: AXMALGCIMDZHGT-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}-3-(1H-1,2,3,4-tetrazol-1-yl)propanamide
• IUPAC传统名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-3-(1,2,3,4-tetrazol-1-yl)propanamide
• 别名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-3-(1H-tetrazol-1-yl)propanamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.09140657
• LogD (pH = 7.4): 0.0914067
• Log P: 0.09140671
• 摩尔折射率: 84.3157 cm^3
• 极化性: 26.127867 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: -0.67
• LOG S: -1.98
• 极化表面积: 102.83 Å^2
• 可自由旋转的化学键: 6