3-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-1-(2-methoxy-5-methylphenyl)-3-methylurea

• ChemBase编号: 788727
• 分子式: C17H23N3O2S
• 平均质量: 333.44842
• 单一同位素质量: 333.15109799
• SMILES: c1(nc(sc1C)C)C(N(C(=O)Nc1c(ccc(c1)C)OC)C)C
• Canonical SMILES: COc1ccc(cc1NC(=O)N(C(c1nc(sc1C)C)C)C)C
• InChI: InChI=1S/C17H23N3O2S/c1-10-7-8-15(22-6)14(9-10)19-17(21)20(5)11(2)16-12(3)23-13(4)18-16/h7-9,11H,1-6H3,(H,19,21)
• InChIKey: MAPRLSDNTHRATN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.861841
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4796624
• LogD (pH = 7.4): 3.482885
• Log P: 3.4829404
• 摩尔折射率: 94.1852 cm^3
• 极化性: 35.21023 Å^3
• 极化表面积: 54.46 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: 2.78
• LOG S: -4.01
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4