4-[3-(3-methyl-2-oxo-1,2-dihydroquinoxalin-1-yl)propoxy]benzamide

• ChemBase编号: 437529
• 分子式: C19H19N3O3
• 平均质量: 337.37246
• 单一同位素质量: 337.14264148
• SMILES: n1(c(=O)c(nc2c1cccc2)C)CCCOc1ccc(C(=O)N)cc1
• Canonical SMILES: NC(=O)c1ccc(cc1)OCCCn1c(=O)c(C)nc2c1cccc2
• InChI: InChI=1S/C19H19N3O3/c1-13-19(24)22(17-6-3-2-5-16(17)21-13)11-4-12-25-15-9-7-14(8-10-15)18(20)23/h2-3,5-10H,4,11-12H2,1H3,(H2,20,23)
• InChIKey: UHOAZSYISJDLRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(3-methyl-2-oxo-1,2-dihydroquinoxalin-1-yl)propoxy]benzamide
• IUPAC传统名: 4-[3-(3-methyl-2-oxoquinoxalin-1-yl)propoxy]benzamide
• 别名: 4-[3-(3-methyl-2-oxoquinoxalin-1(2H)-yl)propoxy]benzamide

理论计算性质

JChem

• Acid pKa: 14.61918
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6476533
• LogD (pH = 7.4): 1.6476707
• Log P: 1.647671
• 摩尔折射率: 96.5665 cm^3
• 极化性: 35.659943 Å^3
• 极化表面积: 84.99 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: 1.4
• LOG S: -2.86
• 极化表面积: 87.21 Å^2
• 可自由旋转的化学键: 6