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

• ChemBase编号: 849055
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: c12n3c(nc1CNC(=O)CC2c1oc(cc1)CCC)cc(cc3)C
• Canonical SMILES: CCCc1ccc(o1)C1CC(=O)NCc2c1n1ccc(cc1n2)C
• InChI: InChI=1S/C19H21N3O2/c1-3-4-13-5-6-16(24-13)14-10-18(23)20-11-15-19(14)22-8-7-12(2)9-17(22)21-15/h5-9,14H,3-4,10-11H2,1-2H3,(H,20,23)
• InChIKey: PGXGRCGUFLSISB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-14-(5-propylfuran-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-(5-propylfuran-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-(5-propyl-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: 13.854145
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.6192726
• LogD (pH = 7.4): 1.9728369
• Log P: 1.9801391
• 摩尔折射率: 92.9564 cm^3
• 极化性: 34.796272 Å^3
• 极化表面积: 59.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.66
• LOG S: -3.83
• 极化表面积: 59.54 Å^2
• 可自由旋转的化学键: 3