N-[2-(1H-indol-1-yl)ethyl]-N-methylquinoxaline-5-carboxamide

• ChemBase编号: 502473
• 分子式: C20H18N4O
• 平均质量: 330.38312
• 单一同位素质量: 330.14806122
• SMILES: c1(C(=O)N(CCn2ccc3c2cccc3)C)c2nccnc2ccc1
• Canonical SMILES: CN(C(=O)c1cccc2c1nccn2)CCn1ccc2c1cccc2
• InChI: InChI=1S/C20H18N4O/c1-23(13-14-24-12-9-15-5-2-3-8-18(15)24)20(25)16-6-4-7-17-19(16)22-11-10-21-17/h2-12H,13-14H2,1H3
• InChIKey: QDPROVYDIAWMER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-1-yl)ethyl]-N-methylquinoxaline-5-carboxamide
• IUPAC传统名: N-[2-(indol-1-yl)ethyl]-N-methylquinoxaline-5-carboxamide
• 别名: N-[2-(1H-indol-1-yl)ethyl]-N-methylquinoxaline-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.721226
• LogD (pH = 7.4): 2.7212298
• Log P: 2.7212298
• 摩尔折射率: 96.3944 cm^3
• 极化性: 39.282925 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.23
• LOG S: -3.77
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4