(4S)-4-phenyl-3-[3-(pyridin-3-yl)propyl]-1,3-oxazolidin-2-one

• ChemBase编号: 656762
• 分子式: C17H18N2O2
• 平均质量: 282.33702
• 单一同位素质量: 282.13682783
• SMILES: N1(C(=O)OC[C@@H]1c1ccccc1)CCCc1cnccc1
• Canonical SMILES: O=C1OC[C@@H](N1CCCc1cccnc1)c1ccccc1
• InChI: InChI=1S/C17H18N2O2/c20-17-19(11-5-7-14-6-4-10-18-12-14)16(13-21-17)15-8-2-1-3-9-15/h1-4,6,8-10,12,16H,5,7,11,13H2/t16-/m1/s1
• InChIKey: HXPMKBUCRORCNY-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-4-phenyl-3-[3-(pyridin-3-yl)propyl]-1,3-oxazolidin-2-one
• IUPAC传统名: (4S)-4-phenyl-3-[3-(pyridin-3-yl)propyl]-1,3-oxazolidin-2-one
• 别名: (4S)-4-phenyl-3-(3-pyridin-3-ylpropyl)-1,3-oxazolidin-2-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.7966452
• LogD (pH = 7.4): 2.8877697
• Log P: 2.8891008
• 摩尔折射率: 80.0084 cm^3
• 极化性: 31.238869 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.46
• LOG S: -2.06
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5