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

• ChemBase编号: 845310
• 分子式: C20H24N2O2S
• 平均质量: 356.48176
• 单一同位素质量: 356.15584902
• SMILES: C(=O)(Nc1c(SCc2ccc(cc2)C)cccc1)NCC1(COC1)C
• Canonical SMILES: Cc1ccc(cc1)CSc1ccccc1NC(=O)NCC1(C)COC1
• InChI: InChI=1S/C20H24N2O2S/c1-15-7-9-16(10-8-15)11-25-18-6-4-3-5-17(18)22-19(23)21-12-20(2)13-24-14-20/h3-10H,11-14H2,1-2H3,(H2,21,22,23)
• InChIKey: DZHIBVMWQDHUEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.566777
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.0858855
• LogD (pH = 7.4): 4.0858827
• Log P: 4.0858855
• 摩尔折射率: 105.1379 cm^3
• 极化性: 39.919823 Å^3
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.03
• LOG S: -4.39
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 6