(4S)-3-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-4-phenyl-1,3-oxazolidin-2-one

• ChemBase编号: 484189
• 分子式: C15H15N3O3
• 平均质量: 285.2979
• 单一同位素质量: 285.11134136
• SMILES: N1(C(=O)OC[C@@H]1c1ccccc1)Cc1oc(nn1)C1CC1
• Canonical SMILES: O=C1OC[C@@H](N1Cc1nnc(o1)C1CC1)c1ccccc1
• InChI: InChI=1S/C15H15N3O3/c19-15-18(8-13-16-17-14(21-13)11-6-7-11)12(9-20-15)10-4-2-1-3-5-10/h1-5,11-12H,6-9H2/t12-/m1/s1
• InChIKey: AJGIAPKZNZHPIX-GFCCVEGCSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-3-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-4-phenyl-1,3-oxazolidin-2-one
• IUPAC传统名: (4S)-3-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-4-phenyl-1,3-oxazolidin-2-one
• 别名: (4S)-3-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-4-phenyl-1,3-oxazolidin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3310105
• LogD (pH = 7.4): 1.3310105
• Log P: 1.3310105
• 摩尔折射率: 74.9018 cm^3
• 极化性: 28.337614 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.27
• LOG S: -2.37
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 4