3-[2-(2-hydroxyethoxy)ethyl]-1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)urea

• ChemBase编号: 851761
• 分子式: C14H20N2O5
• 平均质量: 296.319
• 单一同位素质量: 296.13722175
• SMILES: c1(cc2c(cc1C)OCCO2)NC(=O)NCCOCCO
• Canonical SMILES: OCCOCCNC(=O)Nc1cc2OCCOc2cc1C
• InChI: InChI=1S/C14H20N2O5/c1-10-8-12-13(21-7-6-20-12)9-11(10)16-14(18)15-2-4-19-5-3-17/h8-9,17H,2-7H2,1H3,(H2,15,16,18)
• InChIKey: WIURXDXWLJZVDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2-hydroxyethoxy)ethyl]-1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)urea
• IUPAC传统名: 3-[2-(2-hydroxyethoxy)ethyl]-1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)urea
• 别名: N-[2-(2-hydroxyethoxy)ethyl]-N'-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)urea

理论计算性质

JChem

• Acid pKa: 13.848509
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.3905631
• LogD (pH = 7.4): 0.39056295
• Log P: 0.3905631
• 摩尔折射率: 77.8288 cm^3
• 极化性: 29.337624 Å^3
• 极化表面积: 89.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.55
• LOG S: -1.83
• 极化表面积: 89.05 Å^2
• 可自由旋转的化学键: 6