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

• ChemBase编号: 314859
• 分子式: C21H19N3O3
• 平均质量: 361.39386
• 单一同位素质量: 361.14264148
• SMILES: c12c(nc3n1cccc3)CNC(=O)CC2C1=Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(=C2)C1CC(=O)NCc2c1n1ccccc1n2
• InChI: InChI=1S/C21H19N3O3/c1-26-17-6-4-5-13-9-14(12-27-21(13)17)15-10-19(25)22-11-16-20(15)24-8-3-2-7-18(24)23-16/h2-9,15H,10-12H2,1H3,(H,22,25)
• InChIKey: FOJLCMQIZYZHSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-(8-methoxy-2H-chromen-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: 14-(8-methoxy-2H-chromen-3-yl)-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• 别名: 5-(8-methoxy-2H-chromen-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: 13.67834
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7725489
• LogD (pH = 7.4): 1.122714
• Log P: 1.1299098
• 摩尔折射率: 102.2348 cm^3
• 极化性: 38.54574 Å^3
• 极化表面积: 64.86 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: 1.43
• LOG S: -3.05
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 2