1-{2-[(4-methylphenyl)sulfanyl]ethyl}-3-[2-(oxolan-2-ylmethoxy)phenyl]urea

• ChemBase编号: 728096
• 分子式: C21H26N2O3S
• 平均质量: 386.50774
• 单一同位素质量: 386.1664137
• SMILES: C(=O)(Nc1c(OCC2OCCC2)cccc1)NCCSc1ccc(cc1)C
• Canonical SMILES: O=C(Nc1ccccc1OCC1CCCO1)NCCSc1ccc(cc1)C
• InChI: InChI=1S/C21H26N2O3S/c1-16-8-10-18(11-9-16)27-14-12-22-21(24)23-19-6-2-3-7-20(19)26-15-17-5-4-13-25-17/h2-3,6-11,17H,4-5,12-15H2,1H3,(H2,22,23,24)
• InChIKey: PLPVWYKYWOEMRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(4-methylphenyl)sulfanyl]ethyl}-3-[2-(oxolan-2-ylmethoxy)phenyl]urea
• IUPAC传统名: 1-{2-[(4-methylphenyl)sulfanyl]ethyl}-3-[2-(oxolan-2-ylmethoxy)phenyl]urea
• 别名: N-{2-[(4-methylphenyl)thio]ethyl}-N'-[2-(tetrahydrofuran-2-ylmethoxy)phenyl]urea

理论计算性质

JChem

• Acid pKa: 11.987197
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.045678
• LogD (pH = 7.4): 4.0456676
• Log P: 4.0456786
• 摩尔折射率: 111.3046 cm^3
• 极化性: 42.434174 Å^3
• 极化表面积: 59.59 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: 3
• 质子供体: 2
• Log P: 3.79
• LOG S: -5.25
• 极化表面积: 59.59 Å^2
• 可自由旋转的化学键: 8