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

• ChemBase编号: 640406
• 分子式: C18H27N3O5S
• 平均质量: 397.48908
• 单一同位素质量: 397.16714198
• SMILES: S(=O)(=O)(N1CCC(CC1)Oc1ccc(C(=O)N2OCCCC2)cc1)N(C)C
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)S(=O)(=O)N(C)C)N1CCCCO1
• InChI: InChI=1S/C18H27N3O5S/c1-19(2)27(23,24)20-12-9-17(10-13-20)26-16-7-5-15(6-8-16)18(22)21-11-3-4-14-25-21/h5-8,17H,3-4,9-14H2,1-2H3
• InChIKey: GLHJNLBYPRCLHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.41050303
• LogD (pH = 7.4): 0.41050437
• Log P: 0.41050437
• 摩尔折射率: 102.1756 cm^3
• 极化性: 40.23545 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: 1.17
• LOG S: -3.57
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 3