(4S)-3-{2-[4-(6-methylpyridin-2-yl)piperazin-1-yl]-2-oxoethyl}-4-phenyl-1,3-oxazolidin-2-one

• ChemBase编号: 734579
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: N1(C(=O)OC[C@@H]1c1ccccc1)CC(=O)N1CCN(c2nc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(n1)N1CCN(CC1)C(=O)CN1C(=O)OC[C@@H]1c1ccccc1
• InChI: InChI=1S/C21H24N4O3/c1-16-6-5-9-19(22-16)23-10-12-24(13-11-23)20(26)14-25-18(15-28-21(25)27)17-7-3-2-4-8-17/h2-9,18H,10-15H2,1H3/t18-/m1/s1
• InChIKey: YIOHCGZYRJWLMP-GOSISDBHSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-3-{2-[4-(6-methylpyridin-2-yl)piperazin-1-yl]-2-oxoethyl}-4-phenyl-1,3-oxazolidin-2-one
• IUPAC传统名: (4S)-3-{2-[4-(6-methylpyridin-2-yl)piperazin-1-yl]-2-oxoethyl}-4-phenyl-1,3-oxazolidin-2-one
• 别名: (4S)-3-{2-[4-(6-methylpyridin-2-yl)piperazin-1-yl]-2-oxoethyl}-4-phenyl-1,3-oxazolidin-2-one

理论计算性质

JChem

• Acid pKa: 18.336994
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.50336367
• LogD (pH = 7.4): 1.8083934
• Log P: 2.013858
• 摩尔折射率: 105.1936 cm^3
• 极化性: 40.16582 Å^3
• 极化表面积: 65.98 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: 1.99
• LOG S: -3.67
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 4