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

• ChemBase编号: 526024
• 分子式: C21H17N3O3
• 平均质量: 359.37798
• 单一同位素质量: 359.12699142
• SMILES: c12c(nc3n1cccc3)CNC(=O)CC2c1cc2oc(=O)cc(c2cc1)C
• Canonical SMILES: O=C1NCc2c(C(C1)c1ccc3c(c1)oc(=O)cc3C)n1c(n2)cccc1
• InChI: InChI=1S/C21H17N3O3/c1-12-8-20(26)27-17-9-13(5-6-14(12)17)15-10-19(25)22-11-16-21(15)24-7-3-2-4-18(24)23-16/h2-9,15H,10-11H2,1H3,(H,22,25)
• InChIKey: CNDUAXXMUCNTCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-(4-methyl-2-oxo-2H-chromen-7-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-(4-methyl-2-oxochromen-7-yl)-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• 别名: 5-(4-methyl-2-oxo-2H-chromen-7-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: 13.754808
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1076099
• LogD (pH = 7.4): 1.4565217
• Log P: 1.4636779
• 摩尔折射率: 100.967 cm^3
• 极化性: 37.93172 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.2
• LOG S: -2.84
• 极化表面积: 76.61 Å^2
• 可自由旋转的化学键: 1