4-methyl-14-[5-methyl-2-(thiophen-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: 356377
• 分子式: C20H18N4O2S
• 平均质量: 378.44752
• 单一同位素质量: 378.11504684
• SMILES: n12c3c(nc1ccc(c2)C)CNC(=O)CC3c1nc(oc1C)c1sccc1
• Canonical SMILES: O=C1NCc2c(C(C1)c1nc(oc1C)c1cccs1)n1c(n2)ccc(c1)C
• InChI: InChI=1S/C20H18N4O2S/c1-11-5-6-16-22-14-9-21-17(25)8-13(19(14)24(16)10-11)18-12(2)26-20(23-18)15-4-3-7-27-15/h3-7,10,13H,8-9H2,1-2H3,(H,21,25)
• InChIKey: DNNCEDUXSGPFRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-14-[5-methyl-2-(thiophen-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: 4-methyl-14-[5-methyl-2-(thiophen-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
• 别名: 8-methyl-5-[5-methyl-2-(2-thienyl)-1,3-oxazol-4-yl]-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: 13.697313
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4972284
• LogD (pH = 7.4): 2.0053735
• Log P: 2.0187988
• 摩尔折射率: 113.6113 cm^3
• 极化性: 39.192074 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: 2.05
• LOG S: -3.71
• 极化表面积: 72.43 Å^2
• 可自由旋转的化学键: 2