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

• ChemBase编号: 700872
• 分子式: C12H19N3O4
• 平均质量: 269.29696
• 单一同位素质量: 269.1375561
• SMILES: N1(C(=O)OC[C@@H]1C(C)C)Cc1nc(no1)CCOC
• Canonical SMILES: COCCc1noc(n1)CN1C(=O)OC[C@@H]1C(C)C
• InChI: InChI=1S/C12H19N3O4/c1-8(2)9-7-18-12(16)15(9)6-11-13-10(14-19-11)4-5-17-3/h8-9H,4-7H2,1-3H3/t9-/m1/s1
• InChIKey: DNTKCXUQYFHVNJ-SECBINFHSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-3-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(propan-2-yl)-1,3-oxazolidin-2-one
• IUPAC传统名: (4S)-4-isopropyl-3-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-1,3-oxazolidin-2-one
• 别名: (4S)-4-isopropyl-3-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-1,3-oxazolidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3966739
• LogD (pH = 7.4): 1.3966739
• Log P: 1.3966739
• 摩尔折射率: 67.6612 cm^3
• 极化性: 25.775232 Å^3
• 极化表面积: 77.69 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: 6
• 质子供体: 0
• Log P: 0.86
• LOG S: -1.9
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 6