14-(3,5-difluoro-4-methoxyphenyl)-5-methyl-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one

• ChemBase编号: 691778
• 分子式: C19H17F2N3O2
• 平均质量: 357.3539864
• 单一同位素质量: 357.12888324
• SMILES: n12c3c(nc1cc(cc2)C)CNC(=O)CC3c1cc(c(c(c1)F)OC)F
• Canonical SMILES: COc1c(F)cc(cc1F)C1CC(=O)NCc2c1n1ccc(cc1n2)C
• InChI: InChI=1S/C19H17F2N3O2/c1-10-3-4-24-16(5-10)23-15-9-22-17(25)8-12(18(15)24)11-6-13(20)19(26-2)14(21)7-11/h3-7,12H,8-9H2,1-2H3,(H,22,25)
• InChIKey: HVMNEWOXTWFASC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-(3,5-difluoro-4-methoxyphenyl)-5-methyl-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• IUPAC传统名: 14-(3,5-difluoro-4-methoxyphenyl)-5-methyl-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• 别名: 5-(3,5-difluoro-4-methoxyphenyl)-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: 12.64676
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6233343
• LogD (pH = 7.4): 1.987652
• Log P: 1.9953235
• 摩尔折射率: 93.1316 cm^3
• 极化性: 34.408306 Å^3
• 极化表面积: 55.63 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: 3
• 质子供体: 1
• Log P: 1.92
• LOG S: -3.44
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 2