1-(2,3-dimethylquinoxalin-6-yl)-3-(3-hydroxypropyl)-3-(thiophen-2-ylmethyl)urea

• ChemBase编号: 859462
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: C(=O)(N(Cc1sccc1)CCCO)Nc1cc2nc(c(nc2cc1)C)C
• Canonical SMILES: OCCCN(C(=O)Nc1ccc2c(c1)nc(c(n2)C)C)Cc1cccs1
• InChI: InChI=1S/C19H22N4O2S/c1-13-14(2)21-18-11-15(6-7-17(18)20-13)22-19(25)23(8-4-9-24)12-16-5-3-10-26-16/h3,5-7,10-11,24H,4,8-9,12H2,1-2H3,(H,22,25)
• InChIKey: AFHBSMDUZJGYGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dimethylquinoxalin-6-yl)-3-(3-hydroxypropyl)-3-(thiophen-2-ylmethyl)urea
• IUPAC传统名: 1-(2,3-dimethylquinoxalin-6-yl)-3-(3-hydroxypropyl)-3-(thiophen-2-ylmethyl)urea
• 别名: N'-(2,3-dimethylquinoxalin-6-yl)-N-(3-hydroxypropyl)-N-(2-thienylmethyl)urea

理论计算性质

JChem

• Acid pKa: 13.089963
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9203199
• LogD (pH = 7.4): 1.9205441
• Log P: 1.9205478
• 摩尔折射率: 102.6267 cm^3
• 极化性: 39.98164 Å^3
• 极化表面积: 78.35 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: 2
• Log P: 2.96
• LOG S: -4.43
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 6