3-[1-(methoxymethyl)cyclopentyl]-1-[3-(methylsulfanyl)phenyl]urea

• ChemBase编号: 450695
• 分子式: C15H22N2O2S
• 平均质量: 294.41238
• 单一同位素质量: 294.14019895
• SMILES: C(=O)(NC1(COC)CCCC1)Nc1cc(SC)ccc1
• Canonical SMILES: COCC1(CCCC1)NC(=O)Nc1cccc(c1)SC
• InChI: InChI=1S/C15H22N2O2S/c1-19-11-15(8-3-4-9-15)17-14(18)16-12-6-5-7-13(10-12)20-2/h5-7,10H,3-4,8-9,11H2,1-2H3,(H2,16,17,18)
• InChIKey: FVKWWLAXWZCCEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(methoxymethyl)cyclopentyl]-1-[3-(methylsulfanyl)phenyl]urea
• IUPAC传统名: 3-[1-(methoxymethyl)cyclopentyl]-1-[3-(methylsulfanyl)phenyl]urea
• 别名: N-[1-(methoxymethyl)cyclopentyl]-N'-[3-(methylthio)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.296473
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.960799
• LogD (pH = 7.4): 2.9607985
• Log P: 2.960799
• 摩尔折射率: 84.5996 cm^3
• 极化性: 32.239475 Å^3
• 极化表面积: 50.36 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: 2
• Log P: 2.77
• LOG S: -3.71
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 5