N-[2-(2,5-dimethylphenoxy)ethyl]-N-methylquinoxaline-5-carboxamide

• ChemBase编号: 672186
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: c1(C(=O)N(CCOc2c(ccc(c2)C)C)C)c2nccnc2ccc1
• Canonical SMILES: Cc1ccc(c(c1)OCCN(C(=O)c1cccc2c1nccn2)C)C
• InChI: InChI=1S/C20H21N3O2/c1-14-7-8-15(2)18(13-14)25-12-11-23(3)20(24)16-5-4-6-17-19(16)22-10-9-21-17/h4-10,13H,11-12H2,1-3H3
• InChIKey: DGDICKGABKKURX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,5-dimethylphenoxy)ethyl]-N-methylquinoxaline-5-carboxamide
• IUPAC传统名: N-[2-(2,5-dimethylphenoxy)ethyl]-N-methylquinoxaline-5-carboxamide
• 别名: N-[2-(2,5-dimethylphenoxy)ethyl]-N-methylquinoxaline-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2679596
• LogD (pH = 7.4): 3.2679632
• Log P: 3.2679632
• 摩尔折射率: 96.9568 cm^3
• 极化性: 38.230583 Å^3
• 极化表面积: 55.32 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: 4
• 质子供体: 0
• Log P: 1.59
• LOG S: -3.0
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 5