1-(1-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carbonyl}piperidin-4-yl)-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase编号: 644225
• 分子式: C19H23N7O2
• 平均质量: 381.43162
• 单一同位素质量: 381.19132301
• SMILES: c1(=O)n(c2c([nH]1)cccc2)C1CCN(C(=O)C2c3n(nnn3)CCCC2)CC1
• Canonical SMILES: O=C(C1CCCCn2c1nnn2)N1CCC(CC1)n1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C19H23N7O2/c27-18(14-5-3-4-10-25-17(14)21-22-23-25)24-11-8-13(9-12-24)26-16-7-2-1-6-15(16)20-19(26)28/h1-2,6-7,13-14H,3-5,8-12H2,(H,20,28)
• InChIKey: LFAKHHBCWNBUIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carbonyl}piperidin-4-yl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC传统名: 1-(1-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carbonyl}piperidin-4-yl)-3H-1,3-benzodiazol-2-one
• 别名: 1-[1-(6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepin-9-ylcarbonyl)piperidin-4-yl]-1,3-dihydro-2H-benzimidazol-2-one

理论计算性质

JChem

• Acid pKa: 12.898571
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.99405044
• LogD (pH = 7.4): 0.99404925
• Log P: 0.99405056
• 摩尔折射率: 116.5536 cm^3
• 极化性: 38.41258 Å^3
• 极化表面积: 96.25 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.35
• LOG S: -3.59
• 极化表面积: 101.7 Å^2
• 可自由旋转的化学键: 2