1-[2-(butan-2-yloxy)phenyl]-3-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}urea

• ChemBase编号: 445875
• 分子式: C17H24N4O2S
• 平均质量: 348.46306
• 单一同位素质量: 348.16199703
• SMILES: c1(n(ccn1)C)SCCNC(=O)Nc1c(OC(CC)C)cccc1
• Canonical SMILES: CCC(Oc1ccccc1NC(=O)NCCSc1nccn1C)C
• InChI: InChI=1S/C17H24N4O2S/c1-4-13(2)23-15-8-6-5-7-14(15)20-16(22)18-10-12-24-17-19-9-11-21(17)3/h5-9,11,13H,4,10,12H2,1-3H3,(H2,18,20,22)
• InChIKey: LITBFGZGXJTAGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(butan-2-yloxy)phenyl]-3-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}urea
• IUPAC传统名: 3-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}-1-[2-(sec-butoxy)phenyl]urea
• 别名: N-(2-sec-butoxyphenyl)-N'-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}urea

理论计算性质

JChem

• Acid pKa: 11.985526
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0213904
• LogD (pH = 7.4): 3.1961324
• Log P: 3.1990294
• 摩尔折射率: 99.0249 cm^3
• 极化性: 37.46867 Å^3
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.58
• LOG S: -4.8
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 8