(4S)-3-{2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]-2-oxoethyl}-4-phenyl-1,3-oxazolidin-2-one

• ChemBase编号: 468394
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: n1(C2CN(C(=O)CN3C(=O)OC[C@@H]3c3ccccc3)C2)nc(cc1C)C
• Canonical SMILES: O=C(N1CC(C1)n1nc(cc1C)C)CN1C(=O)OC[C@@H]1c1ccccc1
• InChI: InChI=1S/C19H22N4O3/c1-13-8-14(2)23(20-13)16-9-21(10-16)18(24)11-22-17(12-26-19(22)25)15-6-4-3-5-7-15/h3-8,16-17H,9-12H2,1-2H3/t17-/m1/s1
• InChIKey: DETQHPLQWMXMPF-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-3-{2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]-2-oxoethyl}-4-phenyl-1,3-oxazolidin-2-one
• IUPAC传统名: (4S)-3-{2-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]-2-oxoethyl}-4-phenyl-1,3-oxazolidin-2-one
• 别名: (4S)-3-{2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]-2-oxoethyl}-4-phenyl-1,3-oxazolidin-2-one

理论计算性质

JChem

• Acid pKa: 18.323256
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2135224
• LogD (pH = 7.4): 1.2161835
• Log P: 1.2162175
• 摩尔折射率: 106.3317 cm^3
• 极化性: 36.665653 Å^3
• 极化表面积: 67.67 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: 1.83
• LOG S: -3.35
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 4