3-(3-hydroxyquinoxalin-2-yl)-1-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}propan-1-one

• ChemBase编号: 852251
• 分子式: C18H17N3O2S
• 平均质量: 339.41148
• 单一同位素质量: 339.1041478
• SMILES: N1(C(=O)CCc2nc3c(nc2O)cccc3)Cc2c(scc2)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)ccs2)CCc1nc2ccccc2nc1O
• InChI: InChI=1S/C18H17N3O2S/c22-17(21-9-7-16-12(11-21)8-10-24-16)6-5-15-18(23)20-14-4-2-1-3-13(14)19-15/h1-4,8,10H,5-7,9,11H2,(H,20,23)
• InChIKey: ZCIANBTXPPNHKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxyquinoxalin-2-yl)-1-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}propan-1-one
• IUPAC传统名: 3-(3-hydroxyquinoxalin-2-yl)-1-{4H,6H,7H-thieno[3,2-c]pyridin-5-yl}propan-1-one
• 别名: 3-[3-(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)-3-oxopropyl]-2-quinoxalinol

理论计算性质

JChem

• Acid pKa: 11.039274
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8638413
• LogD (pH = 7.4): 2.8637576
• Log P: 2.863856
• 摩尔折射率: 91.7677 cm^3
• 极化性: 36.428196 Å^3
• 极化表面积: 66.32 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: 4
• 质子供体: 1
• Log P: 3.19
• LOG S: -4.4
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 3