3-{[1-(dimethylsulfamoyl)piperidin-4-yl]oxy}-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]benzamide

• ChemBase编号: 418355
• 分子式: C20H28N4O5S
• 平均质量: 436.52512
• 单一同位素质量: 436.17804102
• SMILES: S(=O)(=O)(N1CCC(Oc2cc(C(=O)NCc3onc(c3)CC)ccc2)CC1)N(C)C
• Canonical SMILES: CCc1noc(c1)CNC(=O)c1cccc(c1)OC1CCN(CC1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C20H28N4O5S/c1-4-16-13-19(29-22-16)14-21-20(25)15-6-5-7-18(12-15)28-17-8-10-24(11-9-17)30(26,27)23(2)3/h5-7,12-13,17H,4,8-11,14H2,1-3H3,(H,21,25)
• InChIKey: NZCZMTHDWIDAHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(dimethylsulfamoyl)piperidin-4-yl]oxy}-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]benzamide
• IUPAC传统名: 3-{[1-(dimethylsulfamoyl)piperidin-4-yl]oxy}-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]benzamide
• 别名: 3-({1-[(dimethylamino)sulfonyl]-4-piperidinyl}oxy)-N-[(3-ethyl-5-isoxazolyl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.253266
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.4708489
• LogD (pH = 7.4): 0.47085345
• Log P: 0.47085357
• 摩尔折射率: 113.5382 cm^3
• 极化性: 43.938194 Å^3
• 极化表面积: 104.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 0.77
• LOG S: -5.78
• 极化表面积: 104.98 Å^2
• 可自由旋转的化学键: 5