14-(5-ethylfuran-2-yl)-6-methyl-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one

• ChemBase编号: 583626
• 分子式: C18H19N3O2
• 平均质量: 309.36236
• 单一同位素质量: 309.14772686
• SMILES: n12c3c(nc1c(ccc2)C)CNC(=O)CC3c1oc(cc1)CC
• Canonical SMILES: CCc1ccc(o1)C1CC(=O)NCc2c1n1cccc(c1n2)C
• InChI: InChI=1S/C18H19N3O2/c1-3-12-6-7-15(23-12)13-9-16(22)19-10-14-17(13)21-8-4-5-11(2)18(21)20-14/h4-8,13H,3,9-10H2,1-2H3,(H,19,22)
• InChIKey: QUHRMUMHMKFZQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-(5-ethylfuran-2-yl)-6-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-(5-ethylfuran-2-yl)-6-methyl-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• 别名: 5-(5-ethyl-2-furyl)-10-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: 13.785649
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.0460808
• LogD (pH = 7.4): 1.5235821
• Log P: 1.5355705
• 摩尔折射率: 88.3554 cm^3
• 极化性: 32.956882 Å^3
• 极化表面积: 59.54 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.27
• 极化表面积: 59.54 Å^2
• 可自由旋转的化学键: 2