N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-3-(3-hydroxyquinoxalin-2-yl)propanamide

• ChemBase编号: 579960
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: n1c(sc2c1CCC2)CCNC(=O)CCc1nc2c(nc1O)cccc2
• Canonical SMILES: O=C(CCc1nc2ccccc2nc1O)NCCc1sc2c(n1)CCC2
• InChI: InChI=1S/C19H20N4O2S/c24-17(20-11-10-18-22-14-6-3-7-16(14)26-18)9-8-15-19(25)23-13-5-2-1-4-12(13)21-15/h1-2,4-5H,3,6-11H2,(H,20,24)(H,23,25)
• InChIKey: DMLORCGGOSSATM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-3-(3-hydroxyquinoxalin-2-yl)propanamide
• IUPAC传统名: N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-3-(3-hydroxyquinoxalin-2-yl)propanamide
• 别名: N-[2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]-3-(3-hydroxy-2-quinoxalinyl)propanamide

理论计算性质

JChem

• Acid pKa: 11.039243
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6696122
• LogD (pH = 7.4): 2.6703143
• Log P: 2.670423
• 摩尔折射率: 98.1914 cm^3
• 极化性: 39.080326 Å^3
• 极化表面积: 88.0 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: 2
• Log P: 3.06
• LOG S: -4.5
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 6