N-[2-(2,5-dimethylphenoxy)ethyl]-3-(3-hydroxyquinoxalin-2-yl)propanamide

• ChemBase编号: 487348
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: n1c(c(nc2c1cccc2)CCC(=O)NCCOc1c(ccc(c1)C)C)O
• Canonical SMILES: O=C(CCc1nc2ccccc2nc1O)NCCOc1cc(C)ccc1C
• InChI: InChI=1S/C21H23N3O3/c1-14-7-8-15(2)19(13-14)27-12-11-22-20(25)10-9-18-21(26)24-17-6-4-3-5-16(17)23-18/h3-8,13H,9-12H2,1-2H3,(H,22,25)(H,24,26)
• InChIKey: NIIMOTMAGNCIKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.039256
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.6338146
• LogD (pH = 7.4): 3.633731
• Log P: 3.6338294
• 摩尔折射率: 102.5831 cm^3
• 极化性: 40.879765 Å^3
• 极化表面积: 84.34 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: 3.59
• LOG S: -4.93
• 极化表面积: 84.34 Å^2
• 可自由旋转的化学键: 7