3-(1-hydroxy-2-methylpropan-2-yl)-1-{2-[2-(pyridin-2-yl)ethoxy]phenyl}urea

• ChemBase编号: 836316
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: C(=O)(Nc1c(OCCc2ncccc2)cccc1)NC(CO)(C)C
• Canonical SMILES: OCC(NC(=O)Nc1ccccc1OCCc1ccccn1)(C)C
• InChI: InChI=1S/C18H23N3O3/c1-18(2,13-22)21-17(23)20-15-8-3-4-9-16(15)24-12-10-14-7-5-6-11-19-14/h3-9,11,22H,10,12-13H2,1-2H3,(H2,20,21,23)
• InChIKey: GDOHZBDWOLSKJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-hydroxy-2-methylpropan-2-yl)-1-{2-[2-(pyridin-2-yl)ethoxy]phenyl}urea
• IUPAC传统名: 3-(1-hydroxy-2-methylpropan-2-yl)-1-{2-[2-(pyridin-2-yl)ethoxy]phenyl}urea
• 别名: N-(2-hydroxy-1,1-dimethylethyl)-N'-[2-(2-pyridin-2-ylethoxy)phenyl]urea

理论计算性质

JChem

• Acid pKa: 11.954808
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.5877991
• LogD (pH = 7.4): 1.7727294
• Log P: 1.7757504
• 摩尔折射率: 92.9398 cm^3
• 极化性: 35.47003 Å^3
• 极化表面积: 83.48 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: 1.62
• LOG S: -1.69
• 极化表面积: 83.48 Å^2
• 可自由旋转的化学键: 7