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

• ChemBase编号: 400734
• 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)Cc1c(nccc1)OC
• Canonical SMILES: COc1ncccc1CN1C(=O)OC[C@@H]1C(C)C
• InChI: InChI=1S/C13H18N2O3/c1-9(2)11-8-18-13(16)15(11)7-10-5-4-6-14-12(10)17-3/h4-6,9,11H,7-8H2,1-3H3/t11-/m1/s1
• InChIKey: PJODPUDIBSDJAY-LLVKDONJSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-3-[(2-methoxypyridin-3-yl)methyl]-4-(propan-2-yl)-1,3-oxazolidin-2-one
• IUPAC传统名: (4S)-4-isopropyl-3-[(2-methoxypyridin-3-yl)methyl]-1,3-oxazolidin-2-one
• 别名: (4S)-4-isopropyl-3-[(2-methoxypyridin-3-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): 2.1118305
• LogD (pH = 7.4): 2.112479
• Log P: 2.112487
• 摩尔折射率: 66.5607 cm^3
• 极化性: 26.034008 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: 1.92
• LOG S: -2.67
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 4