5-methyl-14-[2-(prop-2-en-1-yloxy)phenyl]-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one

• ChemBase编号: 344156
• 分子式: C21H21N3O2
• 平均质量: 347.41034
• 单一同位素质量: 347.16337693
• SMILES: n12c3c(nc1cc(cc2)C)CNC(=O)CC3c1c(OCC=C)cccc1
• Canonical SMILES: C=CCOc1ccccc1C1CC(=O)NCc2c1n1ccc(cc1n2)C
• InChI: InChI=1S/C21H21N3O2/c1-3-10-26-18-7-5-4-6-15(18)16-12-20(25)22-13-17-21(16)24-9-8-14(2)11-19(24)23-17/h3-9,11,16H,1,10,12-13H2,2H3,(H,22,25)
• InChIKey: BWHVQOYEQRMYPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-14-[2-(prop-2-en-1-yloxy)phenyl]-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-[2-(prop-2-en-1-yloxy)phenyl]-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• 别名: 5-[2-(allyloxy)phenyl]-9-methyl-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: 14.093784
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.069681
• LogD (pH = 7.4): 2.4335372
• Log P: 2.4411695
• 摩尔折射率: 101.8615 cm^3
• 极化性: 38.440956 Å^3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.43
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 4