N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide

• ChemBase编号: 765613
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: c12n(nnn2)CCCCC1C(=O)Nc1cc2c(oc(=O)cc2C)cc1C
• Canonical SMILES: O=C(C1CCCCn2c1nnn2)Nc1cc2c(C)cc(=O)oc2cc1C
• InChI: InChI=1S/C18H19N5O3/c1-10-8-16(24)26-15-7-11(2)14(9-13(10)15)19-18(25)12-5-3-4-6-23-17(12)20-21-22-23/h7-9,12H,3-6H2,1-2H3,(H,19,25)
• InChIKey: MSUPYTSYMVYNBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide
• IUPAC传统名: N-(4,7-dimethyl-2-oxochromen-6-yl)-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide
• 别名: N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide

理论计算性质

JChem

• Acid pKa: 13.9648485
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3838272
• LogD (pH = 7.4): 2.3838272
• Log P: 2.3838272
• 摩尔折射率: 109.4554 cm^3
• 极化性: 35.45544 Å^3
• 极化表面积: 99.0 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: 6
• 质子供体: 1
• Log P: 1.76
• LOG S: -3.28
• 极化表面积: 102.91 Å^2
• 可自由旋转的化学键: 2