N-butyl-2,3-dioxo-N-(3-phenylprop-2-yn-1-yl)-1,2,3,4-tetrahydroquinoxaline-6-carboxamide

• ChemBase编号: 494137
• 分子式: C22H21N3O3
• 平均质量: 375.42044
• 单一同位素质量: 375.15829155
• SMILES: [nH]1c(=O)c(=O)[nH]c2c1cc(C(=O)N(CC#Cc1ccccc1)CCCC)cc2
• Canonical SMILES: CCCCN(C(=O)c1ccc2c(c1)[nH]c(=O)c(=O)[nH]2)CC#Cc1ccccc1
• InChI: InChI=1S/C22H21N3O3/c1-2-3-13-25(14-7-10-16-8-5-4-6-9-16)22(28)17-11-12-18-19(15-17)24-21(27)20(26)23-18/h4-6,8-9,11-12,15H,2-3,13-14H2,1H3,(H,23,26)(H,24,27)
• InChIKey: GNDXDILSOFOJBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-2,3-dioxo-N-(3-phenylprop-2-yn-1-yl)-1,2,3,4-tetrahydroquinoxaline-6-carboxamide
• IUPAC传统名: N-butyl-2,3-dioxo-N-(3-phenylprop-2-yn-1-yl)-1,4-dihydroquinoxaline-6-carboxamide
• 别名: N-butyl-2,3-dioxo-N-(3-phenylprop-2-yn-1-yl)-1,2,3,4-tetrahydroquinoxaline-6-carboxamide

理论计算性质

JChem

• Acid pKa: 10.02877
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4518027
• LogD (pH = 7.4): 3.450846
• Log P: 3.451815
• 摩尔折射率: 107.9251 cm^3
• 极化性: 39.888783 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.48
• LOG S: -3.2
• 极化表面积: 86.03 Å^2
• 可自由旋转的化学键: 7