N-[(4-chlorophenyl)methyl]-N-(3-hydroxypropyl)-2,3-dimethylquinoxaline-6-carboxamide

• ChemBase编号: 383785
• 分子式: C21H22ClN3O2
• 平均质量: 383.87128
• 单一同位素质量: 383.14005464
• SMILES: C(=O)(N(Cc1ccc(Cl)cc1)CCCO)c1cc2nc(c(nc2cc1)C)C
• Canonical SMILES: OCCCN(C(=O)c1ccc2c(c1)nc(c(n2)C)C)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C21H22ClN3O2/c1-14-15(2)24-20-12-17(6-9-19(20)23-14)21(27)25(10-3-11-26)13-16-4-7-18(22)8-5-16/h4-9,12,26H,3,10-11,13H2,1-2H3
• InChIKey: UOXYTUJVYUCMLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-chlorophenyl)methyl]-N-(3-hydroxypropyl)-2,3-dimethylquinoxaline-6-carboxamide
• IUPAC传统名: N-[(4-chlorophenyl)methyl]-N-(3-hydroxypropyl)-2,3-dimethylquinoxaline-6-carboxamide
• 别名: N-(4-chlorobenzyl)-N-(3-hydroxypropyl)-2,3-dimethyl-6-quinoxalinecarboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.932488
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.558111
• LogD (pH = 7.4): 2.5581858
• Log P: 2.5581868
• 摩尔折射率: 106.0803 cm^3
• 极化性: 41.85077 Å^3
• 极化表面积: 66.32 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 2.44
• LOG S: -4.08
• 极化表面积: 66.32 Å^2