3-[2-(2-hydroxyethoxy)ethyl]-1-(2-methyl-1-benzofuran-5-yl)urea

• ChemBase编号: 535075
• 分子式: C14H18N2O4
• 平均质量: 278.30372
• 单一同位素质量: 278.12665707
• SMILES: o1c(cc2c1ccc(NC(=O)NCCOCCO)c2)C
• Canonical SMILES: OCCOCCNC(=O)Nc1ccc2c(c1)cc(o2)C
• InChI: InChI=1S/C14H18N2O4/c1-10-8-11-9-12(2-3-13(11)20-10)16-14(18)15-4-6-19-7-5-17/h2-3,8-9,17H,4-7H2,1H3,(H2,15,16,18)
• InChIKey: BKXJRYGCRYNFBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2-hydroxyethoxy)ethyl]-1-(2-methyl-1-benzofuran-5-yl)urea
• IUPAC传统名: 3-[2-(2-hydroxyethoxy)ethyl]-1-(2-methyl-1-benzofuran-5-yl)urea
• 别名: N-[2-(2-hydroxyethoxy)ethyl]-N'-(2-methyl-1-benzofuran-5-yl)urea

理论计算性质

JChem

• Acid pKa: 13.294196
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.7226939
• LogD (pH = 7.4): 0.7226934
• Log P: 0.7226939
• 摩尔折射率: 75.821 cm^3
• 极化性: 29.32849 Å^3
• 极化表面积: 83.73 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: 4
• 质子供体: 3
• Log P: 1.26
• LOG S: -2.31
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 6