N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-2,3-dimethylquinoxaline-6-carboxamide

• ChemBase编号: 692045
• 分子式: C21H22N4O
• 平均质量: 346.42558
• 单一同位素质量: 346.17936134
• SMILES: n1c2c(nc(c1C)C)ccc(C(=O)NCCN1c3c(CC1)cccc3)c2
• Canonical SMILES: O=C(c1ccc2c(c1)nc(c(n2)C)C)NCCN1CCc2c1cccc2
• InChI: InChI=1S/C21H22N4O/c1-14-15(2)24-19-13-17(7-8-18(19)23-14)21(26)22-10-12-25-11-9-16-5-3-4-6-20(16)25/h3-8,13H,9-12H2,1-2H3,(H,22,26)
• InChIKey: AVNLCLMPOOAAQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-2,3-dimethylquinoxaline-6-carboxamide
• IUPAC传统名: N-[2-(2,3-dihydroindol-1-yl)ethyl]-2,3-dimethylquinoxaline-6-carboxamide
• 别名: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-2,3-dimethyl-6-quinoxalinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.796319
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5783904
• LogD (pH = 7.4): 2.5856943
• Log P: 2.5857882
• 摩尔折射率: 102.4357 cm^3
• 极化性: 39.725212 Å^3
• 极化表面积: 58.12 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: 1
• Log P: 2.86
• LOG S: -4.17
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4