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

• ChemBase编号: 512626
• 分子式: C16H20FN3OS
• 平均质量: 321.4129032
• 单一同位素质量: 321.1311115
• SMILES: c1(nc(sc1C)C)C(N(C(=O)NCc1cc(F)ccc1)C)C
• Canonical SMILES: Fc1cccc(c1)CNC(=O)N(C(c1nc(sc1C)C)C)C
• InChI: InChI=1S/C16H20FN3OS/c1-10(15-11(2)22-12(3)19-15)20(4)16(21)18-9-13-6-5-7-14(17)8-13/h5-8,10H,9H2,1-4H3,(H,18,21)
• InChIKey: FLYGEJFRJBGZBY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.208707
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.973519
• LogD (pH = 7.4): 2.9767554
• Log P: 2.9767969
• 摩尔折射率: 85.9514 cm^3
• 极化性: 32.463223 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

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.45
• LOG S: -3.64
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4