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

• ChemBase编号: 755072
• 分子式: C14H17N3O3S
• 平均质量: 307.36808
• 单一同位素质量: 307.09906242
• SMILES: n12c(nc(cc1=O)CN1C(=O)OC[C@@H]1C(C)C)sc(c2)C
• Canonical SMILES: CC([C@H]1COC(=O)N1Cc1cc(=O)n2c(n1)sc(c2)C)C
• InChI: InChI=1S/C14H17N3O3S/c1-8(2)11-7-20-14(19)16(11)6-10-4-12(18)17-5-9(3)21-13(17)15-10/h4-5,8,11H,6-7H2,1-3H3/t11-/m1/s1
• InChIKey: ZCZCKIUWYHBLQQ-LLVKDONJSA-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-(propan-2-yl)-1,3-oxazolidin-2-one
• IUPAC传统名: (4S)-4-isopropyl-3-({2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl}methyl)-1,3-oxazolidin-2-one
• 别名: 7-{[(4S)-4-isopropyl-2-oxo-1,3-oxazolidin-3-yl]methyl}-2-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): 2.0086315
• LogD (pH = 7.4): 2.0086315
• Log P: 2.0086315
• 摩尔折射率: 81.9708 cm^3
• 极化性: 30.82902 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: 0.74
• LOG S: -2.07
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3