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

• ChemBase编号: 773131
• 分子式: C17H25N3O5S
• 平均质量: 383.4625
• 单一同位素质量: 383.15149192
• SMILES: S(=O)(=O)(N1CCC(CC1)Oc1ccc(C(=O)N2OCCC2)cc1)N(C)C
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)S(=O)(=O)N(C)C)N1CCCO1
• InChI: InChI=1S/C17H25N3O5S/c1-18(2)26(22,23)19-11-8-16(9-12-19)25-15-6-4-14(5-7-15)17(21)20-10-3-13-24-20/h4-7,16H,3,8-13H2,1-2H3
• InChIKey: UMIOCPOBTWGIOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-[4-(1,2-oxazolidine-2-carbonyl)phenoxy]piperidine-1-sulfonamide
• IUPAC传统名: N,N-dimethyl-4-[4-(1,2-oxazolidine-2-carbonyl)phenoxy]piperidine-1-sulfonamide
• 别名: 4-[4-(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: 38.405132 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: -3.19
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 3