(4S)-3-({9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)-4-phenyl-1,3-oxazolidin-2-one

• ChemBase编号: 758798
• 分子式: C19H17N3O3
• 平均质量: 335.35658
• 单一同位素质量: 335.12699142
• SMILES: n12c(nc(cc1=O)CN1C(=O)OC[C@@H]1c1ccccc1)c(ccc2)C
• Canonical SMILES: O=C1OC[C@@H](N1Cc1cc(=O)n2c(n1)c(C)ccc2)c1ccccc1
• InChI: InChI=1S/C19H17N3O3/c1-13-6-5-9-21-17(23)10-15(20-18(13)21)11-22-16(12-25-19(22)24)14-7-3-2-4-8-14/h2-10,16H,11-12H2,1H3/t16-/m1/s1
• InChIKey: FSNZGWSTCORNMB-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-3-({9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)-4-phenyl-1,3-oxazolidin-2-one
• IUPAC传统名: (4S)-3-({9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl}methyl)-4-phenyl-1,3-oxazolidin-2-one
• 别名: 9-methyl-2-{[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]methyl}-4H-pyrido[1,2-a]pyrimidin-4-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2564254
• LogD (pH = 7.4): 2.2564268
• Log P: 2.2564268
• 摩尔折射率: 94.5844 cm^3
• 极化性: 35.200016 Å^3
• 极化表面积: 62.21 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.59
• LOG S: -3.86
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3