3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-[2-(ethylsulfanyl)phenyl]urea

• ChemBase编号: 434441
• 分子式: C19H22N2O3S
• 平均质量: 358.45458
• 单一同位素质量: 358.13511357
• SMILES: C(=O)(Nc1c(SCC)cccc1)NC(c1cc2c(OCCO2)cc1)C
• Canonical SMILES: CCSc1ccccc1NC(=O)NC(c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C19H22N2O3S/c1-3-25-18-7-5-4-6-15(18)21-19(22)20-13(2)14-8-9-16-17(12-14)24-11-10-23-16/h4-9,12-13H,3,10-11H2,1-2H3,(H2,20,21,22)
• InChIKey: GBGYUFIMJMFODW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-[2-(ethylsulfanyl)phenyl]urea
• IUPAC传统名: 3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-[2-(ethylsulfanyl)phenyl]urea
• 别名: N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N'-[2-(ethylthio)phenyl]urea

理论计算性质

JChem

• 极化性: 38.81216 Å^3
• 极化表面积: 59.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.542972
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.6365144
• LogD (pH = 7.4): 3.6365116
• Log P: 3.6365144
• 摩尔折射率: 102.0399 cm^3

Provided by Chembridge

• 极化表面积: 59.59 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 2
• Log P: 3.7
• LOG S: -4.97