3-methyl-3-{[3-(methylsulfanyl)phenyl]methyl}-1-[4-(oxolan-2-ylmethoxy)phenyl]urea

• ChemBase编号: 666589
• 分子式: C21H26N2O3S
• 平均质量: 386.50774
• 单一同位素质量: 386.1664137
• SMILES: C(=O)(N(Cc1cc(SC)ccc1)C)Nc1ccc(OCC2OCCC2)cc1
• Canonical SMILES: CSc1cccc(c1)CN(C(=O)Nc1ccc(cc1)OCC1CCCO1)C
• InChI: InChI=1S/C21H26N2O3S/c1-23(14-16-5-3-7-20(13-16)27-2)21(24)22-17-8-10-18(11-9-17)26-15-19-6-4-12-25-19/h3,5,7-11,13,19H,4,6,12,14-15H2,1-2H3,(H,22,24)
• InChIKey: SWSGQLMMUXXFKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-3-{[3-(methylsulfanyl)phenyl]methyl}-1-[4-(oxolan-2-ylmethoxy)phenyl]urea
• IUPAC传统名: 3-methyl-3-{[3-(methylsulfanyl)phenyl]methyl}-1-[4-(oxolan-2-ylmethoxy)phenyl]urea
• 别名: N-methyl-N-[3-(methylthio)benzyl]-N'-[4-(tetrahydrofuran-2-ylmethoxy)phenyl]urea

理论计算性质

JChem

• Acid pKa: 14.018173
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9383707
• LogD (pH = 7.4): 3.9383707
• Log P: 3.9383707
• 摩尔折射率: 111.4805 cm^3
• 极化性: 42.50467 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.89
• LOG S: -4.49
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7