1-[2-(ethylsulfanyl)phenyl]-3-{[1-(methoxymethyl)cyclopentyl]methyl}urea

• ChemBase编号: 334838
• 分子式: C17H26N2O2S
• 平均质量: 322.46554
• 单一同位素质量: 322.17149908
• SMILES: C(=O)(Nc1c(SCC)cccc1)NCC1(COC)CCCC1
• Canonical SMILES: COCC1(CCCC1)CNC(=O)Nc1ccccc1SCC
• InChI: InChI=1S/C17H26N2O2S/c1-3-22-15-9-5-4-8-14(15)19-16(20)18-12-17(13-21-2)10-6-7-11-17/h4-5,8-9H,3,6-7,10-13H2,1-2H3,(H2,18,19,20)
• InChIKey: IFAXQQOXWJUERS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(ethylsulfanyl)phenyl]-3-{[1-(methoxymethyl)cyclopentyl]methyl}urea
• IUPAC传统名: 1-[2-(ethylsulfanyl)phenyl]-3-{[1-(methoxymethyl)cyclopentyl]methyl}urea
• 别名: N-[2-(ethylthio)phenyl]-N'-{[1-(methoxymethyl)cyclopentyl]methyl}urea

理论计算性质

JChem

• Acid pKa: 12.5820265
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.3924046
• LogD (pH = 7.4): 3.392402
• Log P: 3.3924046
• 摩尔折射率: 94.1191 cm^3
• 极化性: 35.925655 Å^3
• 极化表面积: 50.36 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: 2
• Log P: 3.4
• LOG S: -4.46
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 7