4-methyl-N-{3-[3-(1,2-oxazolidin-2-yl)propanamido]phenyl}benzamide

• ChemBase编号: 471427
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: C(=O)(Nc1cc(NC(=O)CCN2OCCC2)ccc1)c1ccc(cc1)C
• Canonical SMILES: O=C(Nc1cccc(c1)NC(=O)c1ccc(cc1)C)CCN1CCCO1
• InChI: InChI=1S/C20H23N3O3/c1-15-6-8-16(9-7-15)20(25)22-18-5-2-4-17(14-18)21-19(24)10-12-23-11-3-13-26-23/h2,4-9,14H,3,10-13H2,1H3,(H,21,24)(H,22,25)
• InChIKey: YFOXXDKANGYCGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-{3-[3-(1,2-oxazolidin-2-yl)propanamido]phenyl}benzamide
• IUPAC传统名: 4-methyl-N-{3-[3-(1,2-oxazolidin-2-yl)propanamido]phenyl}benzamide
• 别名: N-{3-[(3-isoxazolidin-2-ylpropanoyl)amino]phenyl}-4-methylbenzamide

理论计算性质

JChem

• Acid pKa: 13.659279
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.446127
• LogD (pH = 7.4): 2.4462714
• Log P: 2.4462733
• 摩尔折射率: 103.4727 cm^3
• 极化性: 38.43568 Å^3
• 极化表面积: 70.67 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: 4
• 质子供体: 2
• Log P: 2.58
• LOG S: -3.98
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6