3-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1-[4-(oxolan-2-ylmethoxy)phenyl]urea

• ChemBase编号: 606393
• 分子式: C21H24N2O5
• 平均质量: 384.42566
• 单一同位素质量: 384.16852188
• SMILES: C(=O)(Nc1ccc(OCC2OCCC2)cc1)NCCc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)OCC1CCCO1)NCCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H24N2O5/c24-21(22-10-9-15-3-8-19-20(12-15)28-14-27-19)23-16-4-6-17(7-5-16)26-13-18-2-1-11-25-18/h3-8,12,18H,1-2,9-11,13-14H2,(H2,22,23,24)
• InChIKey: KGVIJRXFBLNNKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1-[4-(oxolan-2-ylmethoxy)phenyl]urea
• IUPAC传统名: 3-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1-[4-(oxolan-2-ylmethoxy)phenyl]urea
• 别名: N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-[4-(tetrahydrofuran-2-ylmethoxy)phenyl]urea

理论计算性质

Provided by Chembridge

• 质子供体: 2
• Log P: 2.64
• LOG S: -4.26
• 极化表面积: 78.05 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5

JChem

• LogD (pH = 5.5): 2.9983723
• LogD (pH = 7.4): 2.9983723
• Log P: 2.9983723
• 摩尔折射率: 104.3468 cm^3
• 极化性: 40.11133 Å^3
• 极化表面积: 78.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.207662
• 质子受体: 5
• 质子供体: 2