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

• ChemBase编号: 665287
• 分子式: C18H15Cl2N3O
• 平均质量: 360.2372
• 单一同位素质量: 359.05921748
• SMILES: n12c3c(nc1cc(cc2)C)CNC(=O)CC3c1cc(cc(c1)Cl)Cl
• Canonical SMILES: O=C1NCc2c(C(C1)c1cc(Cl)cc(c1)Cl)n1c(n2)cc(cc1)C
• InChI: InChI=1S/C18H15Cl2N3O/c1-10-2-3-23-16(4-10)22-15-9-21-17(24)8-14(18(15)23)11-5-12(19)7-13(20)6-11/h2-7,14H,8-9H2,1H3,(H,21,24)
• InChIKey: UKODJRNRTBIZSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-(3,5-dichlorophenyl)-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-dichlorophenyl)-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-dichlorophenyl)-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: 12.703225
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7036831
• LogD (pH = 7.4): 3.0680108
• Log P: 3.0756803
• 摩尔折射率: 95.8452 cm^3
• 极化性: 36.241295 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: 3.12
• LOG S: -4.49
• 极化表面积: 46.4 Å^2
• 可自由旋转的化学键: 1