14-(2,1,3-benzoxadiazol-4-yl)-5-methyl-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one

• ChemBase编号: 492124
• 分子式: C18H15N5O2
• 平均质量: 333.344
• 单一同位素质量: 333.12257475
• SMILES: n12c3c(nc1cc(cc2)C)CNC(=O)CC3c1c2c(non2)ccc1
• Canonical SMILES: O=C1NCc2c(C(C1)c1cccc3c1non3)n1c(n2)cc(cc1)C
• InChI: InChI=1S/C18H15N5O2/c1-10-5-6-23-15(7-10)20-14-9-19-16(24)8-12(18(14)23)11-3-2-4-13-17(11)22-25-21-13/h2-7,12H,8-9H2,1H3,(H,19,24)
• InChIKey: QNJHFEASKVJXAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-(2,1,3-benzoxadiazol-4-yl)-5-methyl-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• IUPAC传统名: 14-(2,1,3-benzoxadiazol-4-yl)-5-methyl-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• 别名: 5-(2,1,3-benzoxadiazol-4-yl)-9-methyl-1,2,4,5-tetrahydro-3H-pyrido[1',2':1,2]imidazo[4,5-c]azepin-3-one

理论计算性质

JChem

• Acid pKa: 13.811534
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8460446
• LogD (pH = 7.4): 1.2099779
• Log P: 1.2176136
• 摩尔折射率: 92.3124 cm^3
• 极化性: 35.12809 Å^3
• 极化表面积: 85.32 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.31
• LOG S: -3.86
• 极化表面积: 85.32 Å^2
• 可自由旋转的化学键: 1