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

• ChemBase编号: 760767
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: n12c3c(nc1ccc(c2)C)CNC(=O)CC3c1nc(oc1)C(C)C
• Canonical SMILES: O=C1NCc2c(C(C1)c1coc(n1)C(C)C)n1c(n2)ccc(c1)C
• InChI: InChI=1S/C18H20N4O2/c1-10(2)18-21-14(9-24-18)12-6-16(23)19-7-13-17(12)22-8-11(3)4-5-15(22)20-13/h4-5,8-10,12H,6-7H2,1-3H3,(H,19,23)
• InChIKey: UXKUDRDCJRXSIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-14-[2-(propan-2-yl)-1,3-oxazol-4-yl]-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-isopropyl-1,3-oxazol-4-yl)-4-methyl-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• 别名: 5-(2-isopropyl-1,3-oxazol-4-yl)-8-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: 13.62858
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8622636
• LogD (pH = 7.4): 1.3704765
• Log P: 1.383906
• 摩尔折射率: 90.1122 cm^3
• 极化性: 33.922913 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: 0.57
• LOG S: -2.05
• 极化表面积: 72.43 Å^2
• 可自由旋转的化学键: 2