3-(3-hydroxyquinoxalin-2-yl)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}propanamide

• ChemBase编号: 453880
• 分子式: C19H21N5O2S
• 平均质量: 383.46734
• 单一同位素质量: 383.14159594
• SMILES: c1(nc(cs1)CNC(=O)CCc1nc2c(nc1O)cccc2)N1CCCC1
• Canonical SMILES: O=C(NCc1csc(n1)N1CCCC1)CCc1nc2ccccc2nc1O
• InChI: InChI=1S/C19H21N5O2S/c25-17(20-11-13-12-27-19(21-13)24-9-3-4-10-24)8-7-16-18(26)23-15-6-2-1-5-14(15)22-16/h1-2,5-6,12H,3-4,7-11H2,(H,20,25)(H,23,26)
• InChIKey: QDWQTRCWQSGNPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxyquinoxalin-2-yl)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}propanamide
• IUPAC传统名: 3-(3-hydroxyquinoxalin-2-yl)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}propanamide
• 别名: 3-(3-hydroxyquinoxalin-2-yl)-N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 11.039218
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.625373
• LogD (pH = 7.4): 2.6256628
• Log P: 2.625766
• 摩尔折射率: 102.6902 cm^3
• 极化性: 40.3796 Å^3
• 极化表面积: 91.24 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: 1.06
• LOG S: -2.9
• 极化表面积: 91.24 Å^2
• 可自由旋转的化学键: 6