1-[4-(ethylsulfanyl)phenyl]-3-(3-hydroxypropyl)-3-(1-phenylethyl)urea

• ChemBase编号: 778453
• 分子式: C20H26N2O2S
• 平均质量: 358.49764
• 单一同位素质量: 358.17149908
• SMILES: C(=O)(N(C(c1ccccc1)C)CCCO)Nc1ccc(SCC)cc1
• Canonical SMILES: OCCCN(C(c1ccccc1)C)C(=O)Nc1ccc(cc1)SCC
• InChI: InChI=1S/C20H26N2O2S/c1-3-25-19-12-10-18(11-13-19)21-20(24)22(14-7-15-23)16(2)17-8-5-4-6-9-17/h4-6,8-13,16,23H,3,7,14-15H2,1-2H3,(H,21,24)
• InChIKey: CVSUKJPXIWHAGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(ethylsulfanyl)phenyl]-3-(3-hydroxypropyl)-3-(1-phenylethyl)urea
• IUPAC传统名: 1-[4-(ethylsulfanyl)phenyl]-3-(3-hydroxypropyl)-3-(1-phenylethyl)urea
• 别名: N'-[4-(ethylthio)phenyl]-N-(3-hydroxypropyl)-N-(1-phenylethyl)urea

理论计算性质

JChem

• Acid pKa: 13.400942
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.7169158
• LogD (pH = 7.4): 3.7169154
• Log P: 3.7169158
• 摩尔折射率: 107.1369 cm^3
• 极化性: 40.649536 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.58
• LOG S: -4.87
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 8