N-ethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide

• ChemBase编号: 654283
• 分子式: C16H25N7O2
• 平均质量: 347.4154
• 单一同位素质量: 347.20697308
• SMILES: c12C(C(=O)N(Cc3nc(on3)CC(C)C)CC)CCCCn1nnn2
• Canonical SMILES: CCN(C(=O)C1CCCCn2c1nnn2)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C16H25N7O2/c1-4-22(10-13-17-14(25-19-13)9-11(2)3)16(24)12-7-5-6-8-23-15(12)18-20-21-23/h11-12H,4-10H2,1-3H3
• InChIKey: ATOGCSMJNLKLNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide
• IUPAC传统名: N-ethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide
• 别名: N-ethyl-N-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.8972845
• LogD (pH = 7.4): 1.8972845
• Log P: 1.8972845
• 摩尔折射率: 105.6851 cm^3
• 极化性: 34.45933 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: 0.55
• LOG S: -2.2
• 极化表面积: 102.83 Å^2
• 可自由旋转的化学键: 6