N-benzyl-N-cyclopentyl-2-[(4S)-2-oxo-4-(propan-2-yl)-1,3-oxazolidin-3-yl]acetamide

• ChemBase编号: 859660
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: N1(C(=O)OC[C@@H]1C(C)C)CC(=O)N(Cc1ccccc1)C1CCCC1
• Canonical SMILES: CC([C@H]1COC(=O)N1CC(=O)N(C1CCCC1)Cc1ccccc1)C
• InChI: InChI=1S/C20H28N2O3/c1-15(2)18-14-25-20(24)22(18)13-19(23)21(17-10-6-7-11-17)12-16-8-4-3-5-9-16/h3-5,8-9,15,17-18H,6-7,10-14H2,1-2H3/t18-/m1/s1
• InChIKey: IROXKIYQLKXFEV-GOSISDBHSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-cyclopentyl-2-[(4S)-2-oxo-4-(propan-2-yl)-1,3-oxazolidin-3-yl]acetamide
• IUPAC传统名: N-benzyl-N-cyclopentyl-2-[(4S)-4-isopropyl-2-oxo-1,3-oxazolidin-3-yl]acetamide
• 别名: N-benzyl-N-cyclopentyl-2-[(4S)-4-isopropyl-2-oxo-1,3-oxazolidin-3-yl]acetamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 0
• Log P: 3.7
• LOG S: -4.87
• 极化表面积: 49.85 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 18.295563
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.366468
• LogD (pH = 7.4): 3.366468
• Log P: 3.366468
• 摩尔折射率: 96.0543 cm^3
• 极化性: 37.760914 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6