14-(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one

• ChemBase编号: 705032
• 分子式: C21H21N3O2
• 平均质量: 347.41034
• 单一同位素质量: 347.16337693
• SMILES: c12c(nc3n1cccc3)CNC(=O)CC2c1cc2c(OC(C2)(C)C)cc1
• Canonical SMILES: O=C1NCc2c(C(C1)c1ccc3c(c1)CC(O3)(C)C)n1c(n2)cccc1
• InChI: InChI=1S/C21H21N3O2/c1-21(2)11-14-9-13(6-7-17(14)26-21)15-10-19(25)22-12-16-20(15)24-8-4-3-5-18(24)23-16/h3-9,15H,10-12H2,1-2H3,(H,22,25)
• InChIKey: NLQOEHUJQLVEPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-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-(2,2-dimethyl-3H-1-benzofuran-5-yl)-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• 别名: 5-(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-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

Provided by Chembridge

• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 1
• 质子受体: 3
• 质子供体: 1
• Log P: 2.52
• LOG S: -3.88

JChem

• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• Acid pKa: 14.018694
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5774636
• LogD (pH = 7.4): 1.9263829
• Log P: 1.9335384
• 摩尔折射率: 100.0242 cm^3
• 极化性: 37.950268 Å^3
• 极化表面积: 55.63 Å^2