(4S)-4-(propan-2-yl)-3-{[5-(propan-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-1,3-oxazolidin-2-one

• ChemBase编号: 600951
• 分子式: C12H19N3O3
• 平均质量: 253.29756
• 单一同位素质量: 253.14264148
• SMILES: N1(C(=O)OC[C@@H]1C(C)C)Cc1oc(nn1)C(C)C
• Canonical SMILES: CC([C@H]1COC(=O)N1Cc1nnc(o1)C(C)C)C
• InChI: InChI=1S/C12H19N3O3/c1-7(2)9-6-17-12(16)15(9)5-10-13-14-11(18-10)8(3)4/h7-9H,5-6H2,1-4H3/t9-/m1/s1
• InChIKey: DBVYPUCPPNOWKY-SECBINFHSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-4-(propan-2-yl)-3-{[5-(propan-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-1,3-oxazolidin-2-one
• IUPAC传统名: (4S)-4-isopropyl-3-[(5-isopropyl-1,3,4-oxadiazol-2-yl)methyl]-1,3-oxazolidin-2-one
• 别名: (4S)-4-isopropyl-3-[(5-isopropyl-1,3,4-oxadiazol-2-yl)methyl]-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): 1.3145664
• LogD (pH = 7.4): 1.3145664
• Log P: 1.3145664
• 摩尔折射率: 65.8356 cm^3
• 极化性: 25.029154 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: 1.72
• LOG S: -2.52
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 4