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

• ChemBase编号: 481670
• 分子式: C24H21N3O2
• 平均质量: 383.44244
• 单一同位素质量: 383.16337693
• SMILES: n12c3c(nc1cc(cc2)C)CNC(=O)CC3c1cc(Oc2ccccc2)ccc1
• Canonical SMILES: O=C1NCc2c(C(C1)c1cccc(c1)Oc1ccccc1)n1c(n2)cc(cc1)C
• InChI: InChI=1S/C24H21N3O2/c1-16-10-11-27-22(12-16)26-21-15-25-23(28)14-20(24(21)27)17-6-5-9-19(13-17)29-18-7-3-2-4-8-18/h2-13,20H,14-15H2,1H3,(H,25,28)
• InChIKey: CBGICWLTQQKCTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-14-(3-phenoxyphenyl)-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-(3-phenoxyphenyl)-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• 别名: 9-methyl-5-(3-phenoxyphenyl)-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: 13.816131
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9958882
• LogD (pH = 7.4): 3.3602293
• Log P: 3.367878
• 摩尔折射率: 112.4764 cm^3
• 极化性: 42.814594 Å^3
• 极化表面积: 55.63 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: 3
• 质子供体: 1
• Log P: 3.79
• LOG S: -5.24
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 3