4-[2-chloro-4-(1,2-oxazolidine-2-carbonyl)phenoxy]-1-methanesulfonylpiperidine

• ChemBase编号: 356577
• 分子式: C16H21ClN2O5S
• 平均质量: 388.86634
• 单一同位素质量: 388.08597046
• SMILES: S(=O)(=O)(N1CCC(Oc2c(cc(C(=O)N3OCCC3)cc2)Cl)CC1)C
• Canonical SMILES: Clc1cc(ccc1OC1CCN(CC1)S(=O)(=O)C)C(=O)N1CCCO1
• InChI: InChI=1S/C16H21ClN2O5S/c1-25(21,22)18-8-5-13(6-9-18)24-15-4-3-12(11-14(15)17)16(20)19-7-2-10-23-19/h3-4,11,13H,2,5-10H2,1H3
• InChIKey: RAHVVISKDIZVIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-chloro-4-(1,2-oxazolidine-2-carbonyl)phenoxy]-1-methanesulfonylpiperidine
• IUPAC传统名: 4-[2-chloro-4-(1,2-oxazolidine-2-carbonyl)phenoxy]-1-methanesulfonylpiperidine
• 别名: 4-[2-chloro-4-(2-isoxazolidinylcarbonyl)phenoxy]-1-(methylsulfonyl)piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.50588864
• LogD (pH = 7.4): 0.50588864
• Log P: 0.50588864
• 摩尔折射率: 93.7677 cm^3
• 极化性: 37.002907 Å^3
• 极化表面积: 76.15 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: 6
• 质子供体: 0
• Log P: 1.52
• LOG S: -2.97
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 3