(4S)-3-(2-{4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl}-2-oxoethyl)-4-phenyl-1,3-oxazolidin-2-one

• ChemBase编号: 417746
• 分子式: C20H24N4O4
• 平均质量: 384.42896
• 单一同位素质量: 384.17975527
• SMILES: N1(C(=O)OC[C@@H]1c1ccccc1)CC(=O)N1CCC(Cc2nc(no2)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Cc1onc(n1)C)CN1C(=O)OC[C@@H]1c1ccccc1
• InChI: InChI=1S/C20H24N4O4/c1-14-21-18(28-22-14)11-15-7-9-23(10-8-15)19(25)12-24-17(13-27-20(24)26)16-5-3-2-4-6-16/h2-6,15,17H,7-13H2,1H3/t17-/m1/s1
• InChIKey: MOKNEKSZBUVIAX-QGZVFWFLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.362614
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8661809
• LogD (pH = 7.4): 1.8661814
• Log P: 1.8661814
• 摩尔折射率: 101.9494 cm^3
• 极化性: 38.69293 Å^3
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.56
• LOG S: -3.33
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 5