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

• ChemBase编号: 836421
• 分子式: C21H21N3O
• 平均质量: 331.41094
• 单一同位素质量: 331.16846231
• SMILES: n12c3c(nc1cc(cc2)C)CNC(=O)CC3/C(=C/c1ccccc1)/C
• Canonical SMILES: O=C1NCc2c(C(C1)/C(=C/c1ccccc1)/C)n1c(n2)cc(cc1)C
• InChI: InChI=1S/C21H21N3O/c1-14-8-9-24-19(10-14)23-18-13-22-20(25)12-17(21(18)24)15(2)11-16-6-4-3-5-7-16/h3-11,17H,12-13H2,1-2H3,(H,22,25)/b15-11+
• InChIKey: MLNGEZSWYDZVPX-RVDMUPIBSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-14-[(1E)-1-phenylprop-1-en-2-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-[(1E)-1-phenylprop-1-en-2-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-[(E)-1-methyl-2-phenylvinyl]-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: 14.309691
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.347038
• LogD (pH = 7.4): 2.7131617
• Log P: 2.7208679
• 摩尔折射率: 100.8362 cm^3
• 极化性: 37.854404 Å^3
• 极化表面积: 46.4 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: 2
• 质子供体: 1
• Log P: 2.7
• LOG S: -3.92
• 极化表面积: 46.4 Å^2
• 可自由旋转的化学键: 2