1-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-3-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}urea

• ChemBase编号: 816630
• 分子式: C17H20N6O3
• 平均质量: 356.3791
• 单一同位素质量: 356.15968853
• SMILES: n12c(nnc1CCCCC2)CNC(=O)Nc1cc2c(NC(=O)CO2)cc1
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCC(=O)N2)NCc1nnc2n1CCCCC2
• InChI: InChI=1S/C17H20N6O3/c24-16-10-26-13-8-11(5-6-12(13)20-16)19-17(25)18-9-15-22-21-14-4-2-1-3-7-23(14)15/h5-6,8H,1-4,7,9-10H2,(H,20,24)(H2,18,19,25)
• InChIKey: QRSJOXMZRZVIFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-3-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}urea
• IUPAC传统名: 1-(3-oxo-2,4-dihydro-1,4-benzoxazin-7-yl)-3-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}urea
• 别名: N-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-N'-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 11.661378
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.06367091
• LogD (pH = 7.4): 0.06402639
• Log P: 0.06405382
• 摩尔折射率: 97.8068 cm^3
• 极化性: 35.11061 Å^3
• 极化表面积: 110.17 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: 5
• 质子供体: 3
• Log P: -0.16
• LOG S: -2.97
• 极化表面积: 110.17 Å^2
• 可自由旋转的化学键: 3