3-(3-hydroxyquinoxalin-2-yl)-N-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)propanamide

• ChemBase编号: 791418
• 分子式: C17H16N6O2S
• 平均质量: 368.41294
• 单一同位素质量: 368.10554478
• SMILES: c12nc(cn1ncs2)C(NC(=O)CCc1nc2c(nc1O)cccc2)C
• Canonical SMILES: O=C(NC(c1nc2n(c1)ncs2)C)CCc1nc2ccccc2nc1O
• InChI: InChI=1S/C17H16N6O2S/c1-10(14-8-23-17(22-14)26-9-18-23)19-15(24)7-6-13-16(25)21-12-5-3-2-4-11(12)20-13/h2-5,8-10H,6-7H2,1H3,(H,19,24)(H,21,25)
• InChIKey: GLTHNDFWNXOJFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxyquinoxalin-2-yl)-N-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)propanamide
• IUPAC传统名: 3-(3-hydroxyquinoxalin-2-yl)-N-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)propanamide
• 别名: 3-(3-hydroxy-2-quinoxalinyl)-N-(1-imidazo[2,1-b][1,3,4]thiadiazol-6-ylethyl)propanamide

理论计算性质

JChem

• Acid pKa: 11.032977
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.146609
• LogD (pH = 7.4): 2.1469917
• Log P: 2.1470976
• 摩尔折射率: 116.0839 cm^3
• 极化性: 37.4669 Å^3
• 极化表面积: 105.3 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: 2
• Log P: 1.04
• LOG S: -3.88
• 极化表面积: 105.3 Å^2
• 可自由旋转的化学键: 5