(4S)-3-({2-methyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-7-yl}methyl)-4-phenyl-1,3-oxazolidin-2-one

• ChemBase编号: 441396
• 分子式: C17H15N3O3S
• 平均质量: 341.3843
• 单一同位素质量: 341.08341236
• SMILES: n12c(nc(cc1=O)CN1C(=O)OC[C@@H]1c1ccccc1)sc(c2)C
• Canonical SMILES: O=C1OC[C@@H](N1Cc1cc(=O)n2c(n1)sc(c2)C)c1ccccc1
• InChI: InChI=1S/C17H15N3O3S/c1-11-8-20-15(21)7-13(18-16(20)24-11)9-19-14(10-23-17(19)22)12-5-3-2-4-6-12/h2-8,14H,9-10H2,1H3/t14-/m1/s1
• InChIKey: MLWSUAQOJPQXBF-CQSZACIVSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-3-({2-methyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-7-yl}methyl)-4-phenyl-1,3-oxazolidin-2-one
• IUPAC传统名: (4S)-3-({2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl}methyl)-4-phenyl-1,3-oxazolidin-2-one
• 别名: 2-methyl-7-{[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]methyl}-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4888015
• LogD (pH = 7.4): 2.4888015
• Log P: 2.4888015
• 摩尔折射率: 92.8392 cm^3
• 极化性: 34.866768 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: 1.16
• LOG S: -2.68
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3