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

• ChemBase编号: 726438
• 分子式: C20H24N4O2S
• 平均质量: 384.49516
• 单一同位素质量: 384.16199703
• SMILES: C1(=O)N(CCNC(=O)Nc2c(SCc3ccc(cc3)C)cccc2)CCN1
• Canonical SMILES: O=C(Nc1ccccc1SCc1ccc(cc1)C)NCCN1CCNC1=O
• InChI: InChI=1S/C20H24N4O2S/c1-15-6-8-16(9-7-15)14-27-18-5-3-2-4-17(18)23-19(25)21-10-12-24-13-11-22-20(24)26/h2-9H,10-14H2,1H3,(H,22,26)(H2,21,23,25)
• InChIKey: ROADXKIIIXEJRG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.515649
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 2.8275647
• LogD (pH = 7.4): 2.8275616
• Log P: 2.827565
• 摩尔折射率: 110.851 cm^3
• 极化性: 41.571922 Å^3
• 极化表面积: 73.47 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: 2
• 质子供体: 3
• Log P: 2.6
• LOG S: -4.22
• 极化表面积: 73.47 Å^2
• 可自由旋转的化学键: 7