1-[2-(ethylsulfanyl)phenyl]-3-(oxolan-2-ylmethyl)-3-(thiophen-3-ylmethyl)urea

• ChemBase编号: 433370
• 分子式: C19H24N2O2S2
• 平均质量: 376.53606
• 单一同位素质量: 376.12792002
• SMILES: C(=O)(N(Cc1cscc1)CC1OCCC1)Nc1c(SCC)cccc1
• Canonical SMILES: CCSc1ccccc1NC(=O)N(Cc1cscc1)CC1CCCO1
• InChI: InChI=1S/C19H24N2O2S2/c1-2-25-18-8-4-3-7-17(18)20-19(22)21(12-15-9-11-24-14-15)13-16-6-5-10-23-16/h3-4,7-9,11,14,16H,2,5-6,10,12-13H2,1H3,(H,20,22)
• InChIKey: PBZPVTZFLKCAIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(ethylsulfanyl)phenyl]-3-(oxolan-2-ylmethyl)-3-(thiophen-3-ylmethyl)urea
• IUPAC传统名: 1-[2-(ethylsulfanyl)phenyl]-3-(oxolan-2-ylmethyl)-3-(thiophen-3-ylmethyl)urea
• 别名: N'-[2-(ethylthio)phenyl]-N-(tetrahydrofuran-2-ylmethyl)-N-(3-thienylmethyl)urea

理论计算性质

JChem

• Acid pKa: 12.413172
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.1295137
• LogD (pH = 7.4): 4.12951
• Log P: 4.129514
• 摩尔折射率: 106.9209 cm^3
• 极化性: 40.487625 Å^3
• 极化表面积: 41.57 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: 1
• Log P: 3.27
• LOG S: -4.74
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7