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

• ChemBase编号: 333186
• 分子式: C19H19N3O
• 平均质量: 305.37366
• 单一同位素质量: 305.15281224
• SMILES: c12c(nc3n1cccc3)CNC(=O)CC2c1cc(c(cc1)C)C
• Canonical SMILES: O=C1NCc2c(C(C1)c1ccc(c(c1)C)C)n1c(n2)cccc1
• InChI: InChI=1S/C19H19N3O/c1-12-6-7-14(9-13(12)2)15-10-18(23)20-11-16-19(15)22-8-4-3-5-17(22)21-16/h3-9,15H,10-11H2,1-2H3,(H,20,23)
• InChIKey: GSJCXQOVSGKYRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-(3,4-dimethylphenyl)-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• IUPAC传统名: 14-(3,4-dimethylphenyl)-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• 别名: 5-(3,4-dimethylphenyl)-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: 14.278093
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0249376
• LogD (pH = 7.4): 2.373857
• Log P: 2.3810122
• 摩尔折射率: 91.2768 cm^3
• 极化性: 34.249214 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: 2.38
• LOG S: -3.46
• 极化表面积: 46.4 Å^2
• 可自由旋转的化学键: 1