N-{2-[(4-chlorophenyl)methoxy]ethyl}-2,3-dimethylquinoxaline-6-carboxamide

• ChemBase编号: 542241
• 分子式: C20H20ClN3O2
• 平均质量: 369.8447
• 单一同位素质量: 369.12440458
• SMILES: n1c2c(nc(c1C)C)ccc(C(=O)NCCOCc1ccc(Cl)cc1)c2
• Canonical SMILES: Clc1ccc(cc1)COCCNC(=O)c1ccc2c(c1)nc(c(n2)C)C
• InChI: InChI=1S/C20H20ClN3O2/c1-13-14(2)24-19-11-16(5-8-18(19)23-13)20(25)22-9-10-26-12-15-3-6-17(21)7-4-15/h3-8,11H,9-10,12H2,1-2H3,(H,22,25)
• InChIKey: QJNVUXOZULSSQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-chlorophenyl)methoxy]ethyl}-2,3-dimethylquinoxaline-6-carboxamide
• IUPAC传统名: N-{2-[(4-chlorophenyl)methoxy]ethyl}-2,3-dimethylquinoxaline-6-carboxamide
• 别名: N-{2-[(4-chlorobenzyl)oxy]ethyl}-2,3-dimethyl-6-quinoxalinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.782446
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9176004
• LogD (pH = 7.4): 2.9176764
• Log P: 2.9176774
• 摩尔折射率: 101.0694 cm^3
• 极化性: 40.08026 Å^3
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.65
• LOG S: -5.01
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 6