3-(3-hydroxyquinoxalin-2-yl)-1-(4-methyl-1,4-diazepan-1-yl)propan-1-one

• ChemBase编号: 770986
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: n1c(c(nc2c1cccc2)CCC(=O)N1CCN(CCC1)C)O
• Canonical SMILES: CN1CCCN(CC1)C(=O)CCc1nc2ccccc2nc1O
• InChI: InChI=1S/C17H22N4O2/c1-20-9-4-10-21(12-11-20)16(22)8-7-15-17(23)19-14-6-3-2-5-13(14)18-15/h2-3,5-6H,4,7-12H2,1H3,(H,19,23)
• InChIKey: CCFLEDCCOOTVLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxyquinoxalin-2-yl)-1-(4-methyl-1,4-diazepan-1-yl)propan-1-one
• IUPAC传统名: 3-(3-hydroxyquinoxalin-2-yl)-1-(4-methyl-1,4-diazepan-1-yl)propan-1-one
• 别名: 3-[3-(4-methyl-1,4-diazepan-1-yl)-3-oxopropyl]quinoxalin-2-ol

理论计算性质

JChem

• Acid pKa: 11.041588
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4263799
• LogD (pH = 7.4): 0.34257045
• Log P: 1.0936923
• 摩尔折射率: 87.7607 cm^3
• 极化性: 35.240925 Å^3
• 极化表面积: 69.56 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: 5
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.12
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3