4-cyclobutaneamido-N-(2-hydroxy-2-phenylethyl)benzamide

• ChemBase编号: 471194
• 分子式: C20H22N2O3
• 平均质量: 338.40028
• 单一同位素质量: 338.16304257
• SMILES: C(=O)(Nc1ccc(C(=O)NCC(c2ccccc2)O)cc1)C1CCC1
• Canonical SMILES: OC(c1ccccc1)CNC(=O)c1ccc(cc1)NC(=O)C1CCC1
• InChI: InChI=1S/C20H22N2O3/c23-18(14-5-2-1-3-6-14)13-21-19(24)16-9-11-17(12-10-16)22-20(25)15-7-4-8-15/h1-3,5-6,9-12,15,18,23H,4,7-8,13H2,(H,21,24)(H,22,25)
• InChIKey: MXPBPOUZQOYAFV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.360597
• 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: 36.72637 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: 2.1
• LOG S: -3.46
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 6