N,N-dimethyl-4-[3-(1,2-oxazolidine-2-carbonyl)phenoxy]piperidine-1-sulfonamide

• ChemBase编号: 335076
• 分子式: C17H25N3O5S
• 平均质量: 383.4625
• 单一同位素质量: 383.15149192
• SMILES: S(=O)(=O)(N1CCC(Oc2cc(C(=O)N3OCCC3)ccc2)CC1)N(C)C
• Canonical SMILES: O=C(c1cccc(c1)OC1CCN(CC1)S(=O)(=O)N(C)C)N1CCCO1
• InChI: InChI=1S/C17H25N3O5S/c1-18(2)26(22,23)19-10-7-15(8-11-19)25-16-6-3-5-14(13-16)17(21)20-9-4-12-24-20/h3,5-6,13,15H,4,7-12H2,1-2H3
• InChIKey: YAKFNRVIAHIIHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-[3-(1,2-oxazolidine-2-carbonyl)phenoxy]piperidine-1-sulfonamide
• IUPAC传统名: N,N-dimethyl-4-[3-(1,2-oxazolidine-2-carbonyl)phenoxy]piperidine-1-sulfonamide
• 别名: 4-[3-(2-isoxazolidinylcarbonyl)phenoxy]-N,N-dimethyl-1-piperidinesulfonamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.10685964
• LogD (pH = 7.4): -0.106858306
• Log P: -0.10685829
• 摩尔折射率: 97.531 cm^3
• 极化性: 38.40568 Å^3
• 极化表面积: 79.39 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: 7
• 质子供体: 0
• Log P: 0.61
• LOG S: -3.51
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 3