1-(2-chloro-4-fluoro-5-methylphenyl)-3-methyl-3-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}urea

• ChemBase编号: 389216
• 分子式: C16H19ClFN3OS
• 平均质量: 355.8579632
• 单一同位素质量: 355.09213914
• SMILES: n1c(scc1CN(C(=O)Nc1c(cc(c(c1)C)F)Cl)C)C(C)C
• Canonical SMILES: O=C(N(Cc1csc(n1)C(C)C)C)Nc1cc(C)c(cc1Cl)F
• InChI: InChI=1S/C16H19ClFN3OS/c1-9(2)15-19-11(8-23-15)7-21(4)16(22)20-14-5-10(3)13(18)6-12(14)17/h5-6,8-9H,7H2,1-4H3,(H,20,22)
• InChIKey: CFNZBRCMHLFYHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chloro-4-fluoro-5-methylphenyl)-3-methyl-3-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}urea
• IUPAC传统名: 1-(2-chloro-4-fluoro-5-methylphenyl)-3-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-3-methylurea
• 别名: N'-(2-chloro-4-fluoro-5-methylphenyl)-N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methylurea

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 4.4156623
• LogD (pH = 7.4): 4.4162416
• Log P: 4.4162555
• 摩尔折射率: 92.3944 cm^3
• 极化性: 34.39626 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 12.209053
• 质子受体: 2

Provided by Chembridge

• 质子供体: 1
• Log P: 3.17
• LOG S: -4.5
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 2