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

• ChemBase编号: 501468
• 分子式: C17H17N3O2
• 平均质量: 295.33578
• 单一同位素质量: 295.1320768
• SMILES: c12c(nc3n1cccc3)CNC(=O)CC2c1oc(c(c1)C)C
• Canonical SMILES: O=C1NCc2c(C(C1)c1oc(c(c1)C)C)n1c(n2)cccc1
• InChI: InChI=1S/C17H17N3O2/c1-10-7-14(22-11(10)2)12-8-16(21)18-9-13-17(12)20-6-4-3-5-15(20)19-13/h3-7,12H,8-9H2,1-2H3,(H,18,21)
• InChIKey: MONHDSPJHXKIPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-(4,5-dimethylfuran-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: 14-(4,5-dimethylfuran-2-yl)-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• 别名: 5-(4,5-dimethyl-2-furyl)-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: 13.710253
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.66782796
• LogD (pH = 7.4): 1.006216
• Log P: 1.013048
• 摩尔折射率: 83.8314 cm^3
• 极化性: 31.118225 Å^3
• 极化表面积: 59.54 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: 3
• 质子供体: 1
• Log P: 1.55
• LOG S: -2.68
• 极化表面积: 59.54 Å^2
• 可自由旋转的化学键: 1