1-methyl-3-(2-{[(4-methylphenyl)methyl]sulfanyl}phenyl)-1-(oxan-4-yl)urea

• ChemBase编号: 830361
• 分子式: C21H26N2O2S
• 平均质量: 370.50834
• 单一同位素质量: 370.17149908
• SMILES: C(=O)(Nc1c(SCc2ccc(cc2)C)cccc1)N(C1CCOCC1)C
• Canonical SMILES: Cc1ccc(cc1)CSc1ccccc1NC(=O)N(C1CCOCC1)C
• InChI: InChI=1S/C21H26N2O2S/c1-16-7-9-17(10-8-16)15-26-20-6-4-3-5-19(20)22-21(24)23(2)18-11-13-25-14-12-18/h3-10,18H,11-15H2,1-2H3,(H,22,24)
• InChIKey: CXTLAXBAXGQRMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(2-{[(4-methylphenyl)methyl]sulfanyl}phenyl)-1-(oxan-4-yl)urea
• IUPAC传统名: 1-methyl-3-(2-{[(4-methylphenyl)methyl]sulfanyl}phenyl)-1-(oxan-4-yl)urea
• 别名: N-methyl-N'-{2-[(4-methylbenzyl)thio]phenyl}-N-(tetrahydro-2H-pyran-4-yl)urea

理论计算性质

JChem

• Acid pKa: 12.435899
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.0482826
• LogD (pH = 7.4): 4.048279
• Log P: 4.0482826
• 摩尔折射率: 110.3285 cm^3
• 极化性: 41.76308 Å^3
• 极化表面积: 41.57 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: 2
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.43
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5