1-(2,3-dimethylquinoxalin-6-yl)-3-[(2-propyl-1,3-thiazol-4-yl)methyl]urea

• ChemBase编号: 856547
• 分子式: C18H21N5OS
• 平均质量: 355.45724
• 单一同位素质量: 355.14668132
• SMILES: n1c2c(nc(c1C)C)ccc(c2)NC(=O)NCc1nc(sc1)CCC
• Canonical SMILES: CCCc1scc(n1)CNC(=O)Nc1ccc2c(c1)nc(c(n2)C)C
• InChI: InChI=1S/C18H21N5OS/c1-4-5-17-22-14(10-25-17)9-19-18(24)23-13-6-7-15-16(8-13)21-12(3)11(2)20-15/h6-8,10H,4-5,9H2,1-3H3,(H2,19,23,24)
• InChIKey: GRLUQIGDDIFGJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dimethylquinoxalin-6-yl)-3-[(2-propyl-1,3-thiazol-4-yl)methyl]urea
• IUPAC传统名: 1-(2,3-dimethylquinoxalin-6-yl)-3-[(2-propyl-1,3-thiazol-4-yl)methyl]urea
• 别名: N-(2,3-dimethylquinoxalin-6-yl)-N'-[(2-propyl-1,3-thiazol-4-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 13.239195
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4216022
• LogD (pH = 7.4): 2.4225538
• Log P: 2.4225667
• 摩尔折射率: 98.0372 cm^3
• 极化性: 38.402073 Å^3
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.79
• LOG S: -5.03
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 5