(4S)-3-[(4-methoxypyridin-2-yl)methyl]-4-(propan-2-yl)-1,3-oxazolidin-2-one

• ChemBase编号: 662935
• 分子式: C13H18N2O3
• 平均质量: 250.29362
• 单一同位素质量: 250.13174245
• SMILES: N1(C(=O)OC[C@@H]1C(C)C)Cc1nccc(c1)OC
• Canonical SMILES: COc1ccnc(c1)CN1C(=O)OC[C@@H]1C(C)C
• InChI: InChI=1S/C13H18N2O3/c1-9(2)12-8-18-13(16)15(12)7-10-6-11(17-3)4-5-14-10/h4-6,9,12H,7-8H2,1-3H3/t12-/m1/s1
• InChIKey: IEEMFXDHRWNFLV-GFCCVEGCSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-3-[(4-methoxypyridin-2-yl)methyl]-4-(propan-2-yl)-1,3-oxazolidin-2-one
• IUPAC传统名: (4S)-4-isopropyl-3-[(4-methoxypyridin-2-yl)methyl]-1,3-oxazolidin-2-one
• 别名: (4S)-4-isopropyl-3-[(4-methoxypyridin-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): 1.2926027
• LogD (pH = 7.4): 1.5937071
• Log P: 1.5995016
• 摩尔折射率: 65.725 cm^3
• 极化性: 26.02863 Å^3
• 极化表面积: 51.66 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: 4
• 质子供体: 0
• Log P: 1.59
• LOG S: -2.38
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 4