3-[2-(2-hydroxyethoxy)ethyl]-1-(5-methoxy-2-methylphenyl)urea

• ChemBase编号: 690443
• 分子式: C13H20N2O4
• 平均质量: 268.3089
• 单一同位素质量: 268.14230713
• SMILES: C(=O)(Nc1cc(ccc1C)OC)NCCOCCO
• Canonical SMILES: Cc1ccc(cc1NC(=O)NCCOCCO)OC
• InChI: InChI=1S/C13H20N2O4/c1-10-3-4-11(18-2)9-12(10)15-13(17)14-5-7-19-8-6-16/h3-4,9,16H,5-8H2,1-2H3,(H2,14,15,17)
• InChIKey: LENZCRDBVIDRSW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.269554
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.7197593
• LogD (pH = 7.4): 0.71975875
• Log P: 0.71975935
• 摩尔折射率: 73.3346 cm^3
• 极化性: 27.503727 Å^3
• 极化表面积: 79.82 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: 4
• 质子供体: 3
• Log P: 1.08
• LOG S: -2.08
• 极化表面积: 79.82 Å^2
• 可自由旋转的化学键: 7