2-[4-({[1-(dimethyl-1,3-thiazol-2-yl)propyl]carbamoyl}amino)phenyl]-N-methylacetamide

• ChemBase编号: 704802
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: n1c(sc(c1C)C)C(NC(=O)Nc1ccc(CC(=O)NC)cc1)CC
• Canonical SMILES: CNC(=O)Cc1ccc(cc1)NC(=O)NC(c1sc(c(n1)C)C)CC
• InChI: InChI=1S/C18H24N4O2S/c1-5-15(17-20-11(2)12(3)25-17)22-18(24)21-14-8-6-13(7-9-14)10-16(23)19-4/h6-9,15H,5,10H2,1-4H3,(H,19,23)(H2,21,22,24)
• InChIKey: VVYYCESKMDTPMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.497461
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.4800074
• LogD (pH = 7.4): 2.4805117
• Log P: 2.4805183
• 摩尔折射率: 100.3346 cm^3
• 极化性: 37.666885 Å^3
• 极化表面积: 83.12 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: 3
• 质子供体: 3
• Log P: 2.25
• LOG S: -3.75
• 极化表面积: 83.12 Å^2
• 可自由旋转的化学键: 6