1-(2-{[(3-chlorophenyl)methyl]sulfanyl}phenyl)-3-{[1-(hydroxymethyl)cyclopropyl]methyl}urea

• ChemBase编号: 860429
• 分子式: C19H21ClN2O2S
• 平均质量: 376.90024
• 单一同位素质量: 376.1012266
• SMILES: C1(CC1)(CNC(=O)Nc1c(SCc2cc(Cl)ccc2)cccc1)CO
• Canonical SMILES: OCC1(CNC(=O)Nc2ccccc2SCc2cccc(c2)Cl)CC1
• InChI: InChI=1S/C19H21ClN2O2S/c20-15-5-3-4-14(10-15)11-25-17-7-2-1-6-16(17)22-18(24)21-12-19(13-23)8-9-19/h1-7,10,23H,8-9,11-13H2,(H2,21,22,24)
• InChIKey: GJFZEFHWEPVXQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[(3-chlorophenyl)methyl]sulfanyl}phenyl)-3-{[1-(hydroxymethyl)cyclopropyl]methyl}urea
• IUPAC传统名: 1-(2-{[(3-chlorophenyl)methyl]sulfanyl}phenyl)-3-{[1-(hydroxymethyl)cyclopropyl]methyl}urea
• 别名: N-{2-[(3-chlorobenzyl)thio]phenyl}-N'-{[1-(hydroxymethyl)cyclopropyl]methyl}urea

理论计算性质

JChem

• Acid pKa: 12.565754
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 3.8318505
• LogD (pH = 7.4): 3.831848
• Log P: 3.8318508
• 摩尔折射率: 104.8347 cm^3
• 极化性: 39.947002 Å^3
• 极化表面积: 61.36 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: 2.79
• LOG S: -4.33
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 7