3-[2-(2-oxoimidazolidin-1-yl)ethyl]-1-[2-(propan-2-ylsulfanyl)phenyl]urea

• ChemBase编号: 352069
• 分子式: C15H22N4O2S
• 平均质量: 322.42578
• 单一同位素质量: 322.14634696
• SMILES: C1(=O)N(CCNC(=O)Nc2c(SC(C)C)cccc2)CCN1
• Canonical SMILES: O=C(Nc1ccccc1SC(C)C)NCCN1CCNC1=O
• InChI: InChI=1S/C15H22N4O2S/c1-11(2)22-13-6-4-3-5-12(13)18-14(20)16-7-9-19-10-8-17-15(19)21/h3-6,11H,7-10H2,1-2H3,(H,17,21)(H2,16,18,20)
• InChIKey: CEJFXFYWDAKYSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2-oxoimidazolidin-1-yl)ethyl]-1-[2-(propan-2-ylsulfanyl)phenyl]urea
• IUPAC传统名: 1-[2-(isopropylsulfanyl)phenyl]-3-[2-(2-oxoimidazolidin-1-yl)ethyl]urea
• 别名: N-[2-(isopropylthio)phenyl]-N'-[2-(2-oxoimidazolidin-1-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 12.520608
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 1.2592753
• LogD (pH = 7.4): 1.2592722
• Log P: 1.2592753
• 摩尔折射率: 90.4138 cm^3
• 极化性: 33.914642 Å^3
• 极化表面积: 73.47 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: 3
• Log P: 1.93
• LOG S: -3.2
• 极化表面积: 73.47 Å^2
• 可自由旋转的化学键: 6