3-(1-hydroxy-3-methylbutan-2-yl)-1-{4-[2-(pyridin-2-yl)ethyl]phenyl}urea

• ChemBase编号: 558376
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: C(=O)(NC(C(C)C)CO)Nc1ccc(CCc2ncccc2)cc1
• Canonical SMILES: OCC(C(C)C)NC(=O)Nc1ccc(cc1)CCc1ccccn1
• InChI: InChI=1S/C19H25N3O2/c1-14(2)18(13-23)22-19(24)21-17-10-7-15(8-11-17)6-9-16-5-3-4-12-20-16/h3-5,7-8,10-12,14,18,23H,6,9,13H2,1-2H3,(H2,21,22,24)
• InChIKey: XGFAYURRMYWTKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-hydroxy-3-methylbutan-2-yl)-1-{4-[2-(pyridin-2-yl)ethyl]phenyl}urea
• IUPAC传统名: 3-(1-hydroxy-3-methylbutan-2-yl)-1-{4-[2-(pyridin-2-yl)ethyl]phenyl}urea
• 别名: N-[1-(hydroxymethyl)-2-methylpropyl]-N'-[4-(2-pyridin-2-ylethyl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.828556
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.5801284
• LogD (pH = 7.4): 2.9012907
• Log P: 2.9076612
• 摩尔折射率: 95.9586 cm^3
• 极化性: 36.551136 Å^3
• 极化表面积: 74.25 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: 3
• 质子供体: 3
• Log P: 2.85
• LOG S: -2.72
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 7