N-[2-(dimethylamino)-2-(thiophen-2-yl)ethyl]-3-(3-hydroxyquinoxalin-2-yl)propanamide

• ChemBase编号: 773467
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: n1c(c(nc2c1cccc2)CCC(=O)NCC(c1sccc1)N(C)C)O
• Canonical SMILES: O=C(CCc1nc2ccccc2nc1O)NCC(c1cccs1)N(C)C
• InChI: InChI=1S/C19H22N4O2S/c1-23(2)16(17-8-5-11-26-17)12-20-18(24)10-9-15-19(25)22-14-7-4-3-6-13(14)21-15/h3-8,11,16H,9-10,12H2,1-2H3,(H,20,24)(H,22,25)
• InChIKey: PAXXBKGMBACQJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-2-(thiophen-2-yl)ethyl]-3-(3-hydroxyquinoxalin-2-yl)propanamide
• IUPAC传统名: N-[2-(dimethylamino)-2-(thiophen-2-yl)ethyl]-3-(3-hydroxyquinoxalin-2-yl)propanamide
• 别名: N-[2-(dimethylamino)-2-(2-thienyl)ethyl]-3-(3-hydroxyquinoxalin-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 11.041263
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.21236211
• LogD (pH = 7.4): 1.9760519
• Log P: 2.678703
• 摩尔折射率: 101.1403 cm^3
• 极化性: 40.527855 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.56
• LOG S: -4.09
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 7