3-[3-({[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]carbamoyl}amino)phenyl]-N-methylpropanamide

• ChemBase编号: 327635
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: C(=O)(NC(Cc1ccc(cc1)O)(C)C)Nc1cc(CCC(=O)NC)ccc1
• Canonical SMILES: CNC(=O)CCc1cccc(c1)NC(=O)NC(Cc1ccc(cc1)O)(C)C
• InChI: InChI=1S/C21H27N3O3/c1-21(2,14-16-7-10-18(25)11-8-16)24-20(27)23-17-6-4-5-15(13-17)9-12-19(26)22-3/h4-8,10-11,13,25H,9,12,14H2,1-3H3,(H,22,26)(H2,23,24,27)
• InChIKey: NESNZGCVWPRWEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-({[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]carbamoyl}amino)phenyl]-N-methylpropanamide
• IUPAC传统名: 3-[3-({[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]carbamoyl}amino)phenyl]-N-methylpropanamide
• 别名: 3-{3-[({[2-(4-hydroxyphenyl)-1,1-dimethylethyl]amino}carbonyl)amino]phenyl}-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 9.5040865
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): 3.006815
• LogD (pH = 7.4): 3.0034735
• Log P: 3.0068579
• 摩尔折射率: 107.5274 cm^3
• 极化性: 40.636623 Å^3
• 极化表面积: 90.46 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: 4
• Log P: 2.12
• LOG S: -3.12
• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 7