3-(2-{3-[4-(methylsulfanyl)benzoyl]piperidin-1-yl}-2-oxoethyl)-1,3-oxazolidin-2-one

• ChemBase编号: 848580
• 分子式: C18H22N2O4S
• 平均质量: 362.44328
• 单一同位素质量: 362.13002819
• SMILES: C1(=O)N(CC(=O)N2CC(C(=O)c3ccc(SC)cc3)CCC2)CCO1
• Canonical SMILES: CSc1ccc(cc1)C(=O)C1CCCN(C1)C(=O)CN1CCOC1=O
• InChI: InChI=1S/C18H22N2O4S/c1-25-15-6-4-13(5-7-15)17(22)14-3-2-8-19(11-14)16(21)12-20-9-10-24-18(20)23/h4-7,14H,2-3,8-12H2,1H3
• InChIKey: KNTHAZDEYADHKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{3-[4-(methylsulfanyl)benzoyl]piperidin-1-yl}-2-oxoethyl)-1,3-oxazolidin-2-one
• IUPAC传统名: 3-(2-{3-[4-(methylsulfanyl)benzoyl]piperidin-1-yl}-2-oxoethyl)-1,3-oxazolidin-2-one
• 别名: 3-(2-{3-[4-(methylthio)benzoyl]-1-piperidinyl}-2-oxoethyl)-1,3-oxazolidin-2-one

理论计算性质

JChem

• Acid pKa: 16.390339
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5946971
• LogD (pH = 7.4): 1.5946971
• Log P: 1.5946971
• 摩尔折射率: 96.418 cm^3
• 极化性: 37.212025 Å^3
• 极化表面积: 66.92 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: 4
• 质子供体: 0
• Log P: 2.49
• LOG S: -2.32
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4