3-(3-hydroxyquinoxalin-2-yl)-N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]propanamide

• ChemBase编号: 589762
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: n1c(c(nc2c1cccc2)CCC(=O)NC(Cn1cncc1)C(C)(C)C)O
• Canonical SMILES: O=C(NC(C(C)(C)C)Cn1cncc1)CCc1nc2ccccc2nc1O
• InChI: InChI=1S/C20H25N5O2/c1-20(2,3)17(12-25-11-10-21-13-25)24-18(26)9-8-16-19(27)23-15-7-5-4-6-14(15)22-16/h4-7,10-11,13,17H,8-9,12H2,1-3H3,(H,23,27)(H,24,26)
• InChIKey: SHOZHBWAICSRJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxyquinoxalin-2-yl)-N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]propanamide
• IUPAC传统名: 3-(3-hydroxyquinoxalin-2-yl)-N-[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]propanamide
• 别名: 3-(3-hydroxyquinoxalin-2-yl)-N-[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl]propanamide

理论计算性质

JChem

• Acid pKa: 11.03937
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0204685
• LogD (pH = 7.4): 2.4846838
• Log P: 2.551935
• 摩尔折射率: 101.7015 cm^3
• 极化性: 40.850315 Å^3
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.21
• LOG S: -3.77
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 7