3-(3-chloro-2-ethoxyphenyl)-1-ethyl-1-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]urea

• ChemBase编号: 509945
• 分子式: C19H23ClN2O4
• 平均质量: 378.84992
• 单一同位素质量: 378.13463491
• SMILES: C(=O)(Nc1c(c(Cl)ccc1)OCC)N(CC(c1cc(O)ccc1)O)CC
• Canonical SMILES: CCOc1c(cccc1Cl)NC(=O)N(CC(c1cccc(c1)O)O)CC
• InChI: InChI=1S/C19H23ClN2O4/c1-3-22(12-17(24)13-7-5-8-14(23)11-13)19(25)21-16-10-6-9-15(20)18(16)26-4-2/h5-11,17,23-24H,3-4,12H2,1-2H3,(H,21,25)
• InChIKey: GZJLORJOEJZEIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chloro-2-ethoxyphenyl)-1-ethyl-1-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]urea
• IUPAC传统名: 3-(3-chloro-2-ethoxyphenyl)-1-ethyl-1-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]urea
• 别名: N'-(3-chloro-2-ethoxyphenyl)-N-ethyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 9.3596525
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.2752652
• LogD (pH = 7.4): 3.2706141
• Log P: 3.275325
• 摩尔折射率: 102.7123 cm^3
• 极化性: 38.958984 Å^3
• 极化表面积: 82.03 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: 3.39
• LOG S: -4.28
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 7