5-methyl-14-(6-phenoxypyridin-3-yl)-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one

• ChemBase编号: 621573
• 分子式: C23H20N4O2
• 平均质量: 384.4305
• 单一同位素质量: 384.1586259
• SMILES: n12c3c(nc1cc(cc2)C)CNC(=O)CC3c1cnc(Oc2ccccc2)cc1
• Canonical SMILES: O=C1NCc2c(C(C1)c1ccc(nc1)Oc1ccccc1)n1c(n2)cc(cc1)C
• InChI: InChI=1S/C23H20N4O2/c1-15-9-10-27-20(11-15)26-19-14-24-21(28)12-18(23(19)27)16-7-8-22(25-13-16)29-17-5-3-2-4-6-17/h2-11,13,18H,12,14H2,1H3,(H,24,28)
• InChIKey: UHBYPBYMXKUDEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-14-(6-phenoxypyridin-3-yl)-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• IUPAC传统名: 5-methyl-14-(6-phenoxypyridin-3-yl)-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• 别名: 9-methyl-5-(6-phenoxypyridin-3-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: 13.495023
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.372898
• LogD (pH = 7.4): 2.7370207
• Log P: 2.7446632
• 摩尔折射率: 110.633 cm^3
• 极化性: 41.91309 Å^3
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.96
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 3