1-[4-(furan-2-ylmethyl)piperazin-1-yl]-3-(3-hydroxyquinoxalin-2-yl)propan-1-one

• ChemBase编号: 392883
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: n1c(c(nc2c1cccc2)CCC(=O)N1CCN(Cc2occc2)CC1)O
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ccco1)CCc1nc2ccccc2nc1O
• InChI: InChI=1S/C20H22N4O3/c25-19(24-11-9-23(10-12-24)14-15-4-3-13-27-15)8-7-18-20(26)22-17-6-2-1-5-16(17)21-18/h1-6,13H,7-12,14H2,(H,22,26)
• InChIKey: VPJPADGLLLUJQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(furan-2-ylmethyl)piperazin-1-yl]-3-(3-hydroxyquinoxalin-2-yl)propan-1-one
• IUPAC传统名: 1-[4-(furan-2-ylmethyl)piperazin-1-yl]-3-(3-hydroxyquinoxalin-2-yl)propan-1-one
• 别名: 3-{3-[4-(2-furylmethyl)-1-piperazinyl]-3-oxopropyl}-2-quinoxalinol

理论计算性质

JChem

• Acid pKa: 11.039331
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.81740195
• LogD (pH = 7.4): 1.7714621
• Log P: 1.8184524
• 摩尔折射率: 99.8988 cm^3
• 极化性: 39.853905 Å^3
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.77
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 5