4-{[1-(dimethylsulfamoyl)piperidin-4-yl]oxy}-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]benzamide

• ChemBase编号: 368506
• 分子式: C20H28N4O5S
• 平均质量: 436.52512
• 单一同位素质量: 436.17804102
• SMILES: S(=O)(=O)(N1CCC(CC1)Oc1ccc(C(=O)N(C(c2nocc2)C)C)cc1)N(C)C
• Canonical SMILES: CC(N(C(=O)c1ccc(cc1)OC1CCN(CC1)S(=O)(=O)N(C)C)C)c1ccon1
• InChI: InChI=1S/C20H28N4O5S/c1-15(19-11-14-28-21-19)23(4)20(25)16-5-7-17(8-6-16)29-18-9-12-24(13-10-18)30(26,27)22(2)3/h5-8,11,14-15,18H,9-10,12-13H2,1-4H3
• InChIKey: HFVLSNBLXQJSQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(dimethylsulfamoyl)piperidin-4-yl]oxy}-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]benzamide
• IUPAC传统名: 4-{[1-(dimethylsulfamoyl)piperidin-4-yl]oxy}-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]benzamide
• 别名: 4-({1-[(dimethylamino)sulfonyl]-4-piperidinyl}oxy)-N-[1-(3-isoxazolyl)ethyl]-N-methylbenzamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.5928571
• LogD (pH = 7.4): 0.5928586
• Log P: 0.5928586
• 摩尔折射率: 113.3107 cm^3
• 极化性: 44.014034 Å^3
• 极化表面积: 96.19 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: 8
• 质子供体: 0
• Log P: 0.27
• LOG S: -3.9
• 极化表面积: 96.19 Å^2
• 可自由旋转的化学键: 5