3-[1-(dimethyl-1,3-thiazol-2-yl)propyl]-1-(4-methanesulfonylphenyl)urea

• ChemBase编号: 615056
• 分子式: C16H21N3O3S2
• 平均质量: 367.48624
• 单一同位素质量: 367.10243355
• SMILES: n1c(sc(c1C)C)C(NC(=O)Nc1ccc(S(=O)(=O)C)cc1)CC
• Canonical SMILES: CCC(c1sc(c(n1)C)C)NC(=O)Nc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C16H21N3O3S2/c1-5-14(15-17-10(2)11(3)23-15)19-16(20)18-12-6-8-13(9-7-12)24(4,21)22/h6-9,14H,5H2,1-4H3,(H2,18,19,20)
• InChIKey: RPTIRWOQPFHMTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(dimethyl-1,3-thiazol-2-yl)propyl]-1-(4-methanesulfonylphenyl)urea
• IUPAC传统名: 3-[1-(dimethyl-1,3-thiazol-2-yl)propyl]-1-(4-methanesulfonylphenyl)urea
• 别名: N-[1-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-N'-[4-(methylsulfonyl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 12.657396
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.265834
• LogD (pH = 7.4): 2.2663364
• Log P: 2.2663453
• 摩尔折射率: 96.3117 cm^3
• 极化性: 36.950874 Å^3
• 极化表面积: 88.16 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: 4
• 质子供体: 2
• Log P: 2.92
• LOG S: -4.37
• 极化表面积: 88.16 Å^2
• 可自由旋转的化学键: 5