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

• ChemBase编号: 578891
• 分子式: C16H17N5O2S
• 平均质量: 343.40348
• 单一同位素质量: 343.11029581
• SMILES: n1nc(sc1CNC(=O)CCc1nc2c(nc1O)cccc2)CC
• Canonical SMILES: CCc1nnc(s1)CNC(=O)CCc1nc2ccccc2nc1O
• InChI: InChI=1S/C16H17N5O2S/c1-2-14-20-21-15(24-14)9-17-13(22)8-7-12-16(23)19-11-6-4-3-5-10(11)18-12/h3-6H,2,7-9H2,1H3,(H,17,22)(H,19,23)
• InChIKey: MVHPSGUWIPLNRR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.033196
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.3592067
• LogD (pH = 7.4): 1.3591235
• Log P: 1.3592231
• 摩尔折射率: 90.2869 cm^3
• 极化性: 35.36455 Å^3
• 极化表面积: 100.89 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: 6
• 质子供体: 2
• Log P: 1.23
• LOG S: -2.75
• 极化表面积: 100.89 Å^2
• 可自由旋转的化学键: 6