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

• ChemBase编号: 603995
• 分子式: C20H16N4O
• 平均质量: 328.36724
• 单一同位素质量: 328.13241115
• SMILES: c12c(nc3n1cccc3)CNC(=O)CC2c1cc2c(nc1)cccc2
• Canonical SMILES: O=C1NCc2c(C(C1)c1cnc3c(c1)cccc3)n1c(n2)cccc1
• InChI: InChI=1S/C20H16N4O/c25-19-10-15(14-9-13-5-1-2-6-16(13)21-11-14)20-17(12-22-19)23-18-7-3-4-8-24(18)20/h1-9,11,15H,10,12H2,(H,22,25)
• InChIKey: ZXGLLZTUZAIDCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-(quinolin-3-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-(quinolin-3-yl)-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• 别名: 5-quinolin-3-yl-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

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.134366
• LogD (pH = 7.4): 1.5043967
• Log P: 1.5118241
• 摩尔折射率: 95.1157 cm^3
• 极化性: 37.350075 Å^3
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• Acid pKa: 14.049944

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.31
• LOG S: -3.83
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 1