N-(2,3-dihydro-1H-inden-2-yl)-N-propylquinoxaline-6-carboxamide

• ChemBase编号: 347131
• 分子式: C21H21N3O
• 平均质量: 331.41094
• 单一同位素质量: 331.16846231
• SMILES: C(=O)(N(C1Cc2c(C1)cccc2)CCC)c1cc2nccnc2cc1
• Canonical SMILES: CCCN(C(=O)c1ccc2c(c1)nccn2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H21N3O/c1-2-11-24(18-12-15-5-3-4-6-16(15)13-18)21(25)17-7-8-19-20(14-17)23-10-9-22-19/h3-10,14,18H,2,11-13H2,1H3
• InChIKey: DLQHZZOQKXCVIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-2-yl)-N-propylquinoxaline-6-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-2-yl)-N-propylquinoxaline-6-carboxamide
• 别名: N-(2,3-dihydro-1H-inden-2-yl)-N-propylquinoxaline-6-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5891736
• LogD (pH = 7.4): 3.5891907
• Log P: 3.589191
• 摩尔折射率: 97.9422 cm^3
• 极化性: 38.838497 Å^3
• 极化表面积: 46.09 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: 2.94
• LOG S: -4.13
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4