N-cyclopentyl-2-(2-oxo-1,3-oxazolidin-3-yl)-N-(3-phenylprop-2-yn-1-yl)acetamide

• ChemBase编号: 843039
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: C1(=O)N(CC(=O)N(C2CCCC2)CC#Cc2ccccc2)CCO1
• Canonical SMILES: O=C(N(C1CCCC1)CC#Cc1ccccc1)CN1CCOC1=O
• InChI: InChI=1S/C19H22N2O3/c22-18(15-20-13-14-24-19(20)23)21(17-10-4-5-11-17)12-6-9-16-7-2-1-3-8-16/h1-3,7-8,17H,4-5,10-15H2
• InChIKey: UPBOTQPRMHZEOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-2-(2-oxo-1,3-oxazolidin-3-yl)-N-(3-phenylprop-2-yn-1-yl)acetamide
• IUPAC传统名: N-cyclopentyl-2-(2-oxo-1,3-oxazolidin-3-yl)-N-(3-phenylprop-2-yn-1-yl)acetamide
• 别名: N-cyclopentyl-2-(2-oxo-1,3-oxazolidin-3-yl)-N-(3-phenylprop-2-yn-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 18.229372
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.5362418
• LogD (pH = 7.4): 2.5362418
• Log P: 2.5362418
• 摩尔折射率: 88.2718 cm^3
• 极化性: 34.821415 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 2.76
• LOG S: -3.94
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6