N-(furan-2-ylmethyl)-N-(1-hydroxybutan-2-yl)-3-oxo-3,4-dihydroquinoxaline-2-carboxamide

• ChemBase编号: 643951
• 分子式: C18H19N3O4
• 平均质量: 341.36116
• 单一同位素质量: 341.1375561
• SMILES: c1(nc2c([nH]c1=O)cccc2)C(=O)N(Cc1occc1)C(CO)CC
• Canonical SMILES: CCC(N(C(=O)c1nc2ccccc2[nH]c1=O)Cc1ccco1)CO
• InChI: InChI=1S/C18H19N3O4/c1-2-12(11-22)21(10-13-6-5-9-25-13)18(24)16-17(23)20-15-8-4-3-7-14(15)19-16/h3-9,12,22H,2,10-11H2,1H3,(H,20,23)
• InChIKey: WWRZAJNRUKVQDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-N-(1-hydroxybutan-2-yl)-3-oxo-3,4-dihydroquinoxaline-2-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-N-(1-hydroxybutan-2-yl)-3-oxo-4H-quinoxaline-2-carboxamide
• 别名: N-(2-furylmethyl)-N-[1-(hydroxymethyl)propyl]-3-oxo-3,4-dihydroquinoxaline-2-carboxamide

理论计算性质

JChem

• Acid pKa: 10.998171
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8626727
• LogD (pH = 7.4): 1.86257
• Log P: 1.8626741
• 摩尔折射率: 94.6037 cm^3
• 极化性: 34.56442 Å^3
• 极化表面积: 95.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.88
• LOG S: -2.44
• 极化表面积: 99.43 Å^2
• 可自由旋转的化学键: 6