4-cyclobutaneamido-N-[(1R)-2-hydroxy-1-phenylethyl]benzamide

• ChemBase编号: 468624
• 分子式: C20H22N2O3
• 平均质量: 338.40028
• 单一同位素质量: 338.16304257
• SMILES: C(=O)(N[C@H](c1ccccc1)CO)c1ccc(NC(=O)C2CCC2)cc1
• Canonical SMILES: OC[C@@H](c1ccccc1)NC(=O)c1ccc(cc1)NC(=O)C1CCC1
• InChI: InChI=1S/C20H22N2O3/c23-13-18(14-5-2-1-3-6-14)22-20(25)16-9-11-17(12-10-16)21-19(24)15-7-4-8-15/h1-3,5-6,9-12,15,18,23H,4,7-8,13H2,(H,21,24)(H,22,25)/t18-/m0/s1
• InChIKey: HPJGLYSKTXLQCV-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclobutaneamido-N-[(1R)-2-hydroxy-1-phenylethyl]benzamide
• IUPAC传统名: 4-cyclobutaneamido-N-[(1R)-2-hydroxy-1-phenylethyl]benzamide
• 别名: 4-[(cyclobutylcarbonyl)amino]-N-[(1R)-2-hydroxy-1-phenylethyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.436167
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.6037755
• LogD (pH = 7.4): 2.6037753
• Log P: 2.6037755
• 摩尔折射率: 97.4714 cm^3
• 极化性: 36.727848 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.17
• LOG S: -3.52
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 6