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

• ChemBase编号: 750988
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: n1c(c(sc1CCC)CNC(=O)CCc1nc2c(nc1O)cccc2)C
• Canonical SMILES: CCCc1nc(c(s1)CNC(=O)CCc1nc2ccccc2nc1O)C
• InChI: InChI=1S/C19H22N4O2S/c1-3-6-18-21-12(2)16(26-18)11-20-17(24)10-9-15-19(25)23-14-8-5-4-7-13(14)22-15/h4-5,7-8H,3,6,9-11H2,1-2H3,(H,20,24)(H,23,25)
• InChIKey: SZRTWZPWGIBVKL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.039234
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8769696
• LogD (pH = 7.4): 2.878068
• Log P: 2.8781817
• 摩尔折射率: 99.8137 cm^3
• 极化性: 39.803707 Å^3
• 极化表面积: 88.0 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: 2.95
• LOG S: -4.42
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 7