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

• ChemBase编号: 437732
• 分子式: C22H19N3O
• 平均质量: 341.40576
• 单一同位素质量: 341.15281224
• SMILES: n12c3c(nc1cc(cc2)C)CNC(=O)CC3c1cc2c(cc1)cccc2
• Canonical SMILES: O=C1NCc2c(C(C1)c1ccc3c(c1)cccc3)n1c(n2)cc(cc1)C
• InChI: InChI=1S/C22H19N3O/c1-14-8-9-25-20(10-14)24-19-13-23-21(26)12-18(22(19)25)17-7-6-15-4-2-3-5-16(15)11-17/h2-11,18H,12-13H2,1H3,(H,23,26)
• InChIKey: HEIYKKCJSNUIFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-14-(naphthalen-2-yl)-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-(naphthalen-2-yl)-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• 别名: 9-methyl-5-(2-naphthyl)-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: 14.337693
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.485072
• LogD (pH = 7.4): 2.8494198
• Log P: 2.8570676
• 摩尔折射率: 102.6858 cm^3
• 极化性: 40.031273 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: 2.87
• LOG S: -5.25
• 极化表面积: 46.4 Å^2
• 可自由旋转的化学键: 1