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

• ChemBase编号: 577872
• 分子式: C17H13ClFN3O
• 平均质量: 329.7560232
• 单一同位素质量: 329.07311795
• SMILES: c12c(nc3n1cccc3)CNC(=O)CC2c1c(cc(cc1)F)Cl
• Canonical SMILES: O=C1NCc2c(C(C1)c1ccc(cc1Cl)F)n1c(n2)cccc1
• InChI: InChI=1S/C17H13ClFN3O/c18-13-7-10(19)4-5-11(13)12-8-16(23)20-9-14-17(12)22-6-2-1-3-15(22)21-14/h1-7,12H,8-9H2,(H,20,23)
• InChIKey: BCOGMMZOHCQURY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-(2-chloro-4-fluorophenyl)-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• IUPAC传统名: 14-(2-chloro-4-fluorophenyl)-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• 别名: 5-(2-chloro-4-fluorophenyl)-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: 12.59013
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.7451034
• LogD (pH = 7.4): 2.0937417
• Log P: 2.1009161
• 摩尔折射率: 86.2156 cm^3
• 极化性: 32.294888 Å^3
• 极化表面积: 46.4 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.55
• 极化表面积: 46.4 Å^2
• 可自由旋转的化学键: 1