3-(3-hydroxyquinoxalin-2-yl)-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]propanamide

• ChemBase编号: 333705
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: n1c(c(nc2c1cccc2)CCC(=O)N(CCc1c(ncs1)C)C)O
• Canonical SMILES: O=C(N(CCc1scnc1C)C)CCc1nc2ccccc2nc1O
• InChI: InChI=1S/C18H20N4O2S/c1-12-16(25-11-19-12)9-10-22(2)17(23)8-7-15-18(24)21-14-6-4-3-5-13(14)20-15/h3-6,11H,7-10H2,1-2H3,(H,21,24)
• InChIKey: XZQJRLFHKNTGBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxyquinoxalin-2-yl)-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]propanamide
• IUPAC传统名: 3-(3-hydroxyquinoxalin-2-yl)-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]propanamide
• 别名: 3-(3-hydroxy-2-quinoxalinyl)-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 11.039275
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1220071
• LogD (pH = 7.4): 2.122247
• Log P: 2.1223497
• 摩尔折射率: 95.9072 cm^3
• 极化性: 38.045094 Å^3
• 极化表面积: 79.21 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: 1
• Log P: 2.03
• LOG S: -3.53
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 6