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

• ChemBase编号: 726490
• 分子式: C17H18N4O2
• 平均质量: 310.35042
• 单一同位素质量: 310.14297584
• SMILES: c12n3c(nc1CNC(=O)CC2c1onc(c1)CC)cc(cc3)C
• Canonical SMILES: CCc1noc(c1)C1CC(=O)NCc2c1n1ccc(cc1n2)C
• InChI: InChI=1S/C17H18N4O2/c1-3-11-7-14(23-20-11)12-8-16(22)18-9-13-17(12)21-5-4-10(2)6-15(21)19-13/h4-7,12H,3,8-9H2,1-2H3,(H,18,22)
• InChIKey: GYDFOHOXUMVBTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-(3-ethyl-1,2-oxazol-5-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-(3-ethyl-1,2-oxazol-5-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-(3-ethylisoxazol-5-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: 13.575565
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.509256
• LogD (pH = 7.4): 0.86240214
• Log P: 0.8696927
• 摩尔折射率: 86.8287 cm^3
• 极化性: 32.089817 Å^3
• 极化表面积: 72.43 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: 4
• 质子供体: 1
• Log P: 0.47
• LOG S: -1.87
• 极化表面积: 72.43 Å^2
• 可自由旋转的化学键: 2