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

• ChemBase编号: 673060
• 分子式: C16H17N5O2S
• 平均质量: 343.40348
• 单一同位素质量: 343.11029581
• SMILES: c1(c(nns1)C)CN(C(=O)CCc1nc2c(nc1O)cccc2)C
• Canonical SMILES: O=C(N(Cc1snnc1C)C)CCc1nc2ccccc2nc1O
• InChI: InChI=1S/C16H17N5O2S/c1-10-14(24-20-19-10)9-21(2)15(22)8-7-13-16(23)18-12-6-4-3-5-11(12)17-13/h3-6H,7-9H2,1-2H3,(H,18,23)
• InChIKey: IFILJYGUGWMFKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.039274
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7636178
• LogD (pH = 7.4): 1.7635348
• Log P: 1.7636334
• 摩尔折射率: 90.1314 cm^3
• 极化性: 35.37535 Å^3
• 极化表面积: 92.1 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: 1.96
• LOG S: -3.38
• 极化表面积: 92.1 Å^2
• 可自由旋转的化学键: 5