N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide

• ChemBase编号: 483009
• 分子式: C15H17N7O2
• 平均质量: 327.34118
• 单一同位素质量: 327.14437282
• SMILES: c12C(C(=O)N(Cc3cc4c(non4)cc3)C)CCCCn1nnn2
• Canonical SMILES: O=C(C1CCCCn2c1nnn2)N(Cc1ccc2c(c1)non2)C
• InChI: InChI=1S/C15H17N7O2/c1-21(9-10-5-6-12-13(8-10)18-24-17-12)15(23)11-4-2-3-7-22-14(11)16-19-20-22/h5-6,8,11H,2-4,7,9H2,1H3
• InChIKey: AHBRBMKLZGEMQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide
• IUPAC传统名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide
• 别名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-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): 1.0415009
• LogD (pH = 7.4): 1.0415009
• Log P: 1.0415009
• 摩尔折射率: 98.6693 cm^3
• 极化性: 32.80896 Å^3
• 极化表面积: 102.83 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.05
• LOG S: -2.94
• 极化表面积: 102.83 Å^2
• 可自由旋转的化学键: 3