N-[3-({[1-(dimethyl-1,3-thiazol-4-yl)ethyl](methyl)carbamoyl}amino)phenyl]-N-methylacetamide

• ChemBase编号: 688559
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: c1(nc(sc1C)C)C(N(C(=O)Nc1cc(N(C(=O)C)C)ccc1)C)C
• Canonical SMILES: O=C(N(C(c1nc(sc1C)C)C)C)Nc1cccc(c1)N(C(=O)C)C
• InChI: InChI=1S/C18H24N4O2S/c1-11(17-12(2)25-13(3)19-17)21(5)18(24)20-15-8-7-9-16(10-15)22(6)14(4)23/h7-11H,1-6H3,(H,20,24)
• InChIKey: QEIUWHLWGIYNDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-({[1-(dimethyl-1,3-thiazol-4-yl)ethyl](methyl)carbamoyl}amino)phenyl]-N-methylacetamide
• IUPAC传统名: N-[3-({[1-(dimethyl-1,3-thiazol-4-yl)ethyl](methyl)carbamoyl}amino)phenyl]-N-methylacetamide
• 别名: N-[3-({[[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl](methyl)amino]carbonyl}amino)phenyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 13.095653
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.225689
• LogD (pH = 7.4): 2.2289245
• Log P: 2.2289667
• 摩尔折射率: 100.6597 cm^3
• 极化性: 37.65661 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.61
• LOG S: -3.2
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4