3-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-1-(4-ethoxy-2-fluorophenyl)-3-methylurea

• ChemBase编号: 792760
• 分子式: C17H22FN3O2S
• 平均质量: 351.4388832
• 单一同位素质量: 351.14167618
• SMILES: c1(nc(sc1C)C)C(N(C(=O)Nc1c(cc(cc1)OCC)F)C)C
• Canonical SMILES: CCOc1ccc(c(c1)F)NC(=O)N(C(c1nc(sc1C)C)C)C
• InChI: InChI=1S/C17H22FN3O2S/c1-6-23-13-7-8-15(14(18)9-13)20-17(22)21(5)10(2)16-11(3)24-12(4)19-16/h7-10H,6H2,1-5H3,(H,20,22)
• InChIKey: FROMBZJJBYOASE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-1-(4-ethoxy-2-fluorophenyl)-3-methylurea
• IUPAC传统名: 3-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-1-(4-ethoxy-2-fluorophenyl)-3-methylurea
• 别名: N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-N'-(4-ethoxy-2-fluorophenyl)-N-methylurea

理论计算性质

JChem

• Acid pKa: 11.611831
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.465751
• LogD (pH = 7.4): 3.4689622
• Log P: 3.469029
• 摩尔折射率: 94.109 cm^3
• 极化性: 34.999195 Å^3
• 极化表面积: 54.46 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: 3
• 质子供体: 1
• Log P: 2.81
• LOG S: -4.16
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5