N-[1-(2-methoxyphenyl)propan-2-yl]-N-methylquinoxaline-5-carboxamide

• ChemBase编号: 456793
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: C(=O)(c1c2nccnc2ccc1)N(C(Cc1c(OC)cccc1)C)C
• Canonical SMILES: COc1ccccc1CC(N(C(=O)c1cccc2c1nccn2)C)C
• InChI: InChI=1S/C20H21N3O2/c1-14(13-15-7-4-5-10-18(15)25-3)23(2)20(24)16-8-6-9-17-19(16)22-12-11-21-17/h4-12,14H,13H2,1-3H3
• InChIKey: RLOMAZGDHAHLLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2-methoxyphenyl)propan-2-yl]-N-methylquinoxaline-5-carboxamide
• IUPAC传统名: N-[1-(2-methoxyphenyl)propan-2-yl]-N-methylquinoxaline-5-carboxamide
• 别名: N-[2-(2-methoxyphenyl)-1-methylethyl]-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): 2.869105
• LogD (pH = 7.4): 2.869109
• Log P: 2.869109
• 摩尔折射率: 96.5718 cm^3
• 极化性: 38.385014 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: 1.21
• LOG S: -2.68
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 5