1-(2,3-dimethylquinoxalin-6-yl)-3-(3-methyl-1,1-dioxo-1λ6-thiolan-3-yl)urea

• ChemBase编号: 773212
• 分子式: C16H20N4O3S
• 平均质量: 348.42
• 单一同位素质量: 348.12561152
• SMILES: S1(=O)(=O)CC(NC(=O)Nc2cc3nc(c(nc3cc2)C)C)(CC1)C
• Canonical SMILES: O=C(NC1(C)CCS(=O)(=O)C1)Nc1ccc2c(c1)nc(c(n2)C)C
• InChI: InChI=1S/C16H20N4O3S/c1-10-11(2)18-14-8-12(4-5-13(14)17-10)19-15(21)20-16(3)6-7-24(22,23)9-16/h4-5,8H,6-7,9H2,1-3H3,(H2,19,20,21)
• InChIKey: VUPXTJFEFJIIFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dimethylquinoxalin-6-yl)-3-(3-methyl-1,1-dioxo-1λ^6-thiolan-3-yl)urea
• IUPAC传统名: 1-(2,3-dimethylquinoxalin-6-yl)-3-(3-methyl-1,1-dioxo-1λ^6-thiolan-3-yl)urea
• 别名: N-(2,3-dimethylquinoxalin-6-yl)-N'-(3-methyl-1,1-dioxidotetrahydro-3-thienyl)urea

理论计算性质

JChem

• Acid pKa: 13.229901
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.24990891
• LogD (pH = 7.4): -0.2496836
• Log P: -0.24968012
• 摩尔折射率: 90.259 cm^3
• 极化性: 36.420486 Å^3
• 极化表面积: 101.05 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.5
• LOG S: -3.02
• 极化表面积: 101.05 Å^2
• 可自由旋转的化学键: 2