1-[2-(furan-2-yl)azepan-1-yl]-3-(3-hydroxyquinoxalin-2-yl)propan-1-one

• ChemBase编号: 761380
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: N1(C(=O)CCc2nc3c(nc2O)cccc3)C(c2occc2)CCCCC1
• Canonical SMILES: O=C(N1CCCCCC1c1ccco1)CCc1nc2ccccc2nc1O
• InChI: InChI=1S/C21H23N3O3/c25-20(24-13-5-1-2-9-18(24)19-10-6-14-27-19)12-11-17-21(26)23-16-8-4-3-7-15(16)22-17/h3-4,6-8,10,14,18H,1-2,5,9,11-13H2,(H,23,26)
• InChIKey: MFWKFGHYIRXFLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(furan-2-yl)azepan-1-yl]-3-(3-hydroxyquinoxalin-2-yl)propan-1-one
• IUPAC传统名: 1-[2-(furan-2-yl)azepan-1-yl]-3-(3-hydroxyquinoxalin-2-yl)propan-1-one
• 别名: 3-{3-[2-(2-furyl)-1-azepanyl]-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): 3.3260198
• LogD (pH = 7.4): 3.325936
• Log P: 3.3260345
• 摩尔折射率: 100.2619 cm^3
• 极化性: 40.167747 Å^3
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.92
• LOG S: -5.21
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 4