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

• ChemBase编号: 421033
• 分子式: C21H30N4O5S
• 平均质量: 450.5517
• 单一同位素质量: 450.19369108
• SMILES: S(=O)(=O)(N1CCC(CC1)Oc1ccc(C(=O)NCc2cc(no2)C(C)C)cc1)N(C)C
• Canonical SMILES: CC(c1noc(c1)CNC(=O)c1ccc(cc1)OC1CCN(CC1)S(=O)(=O)N(C)C)C
• InChI: InChI=1S/C21H30N4O5S/c1-15(2)20-13-19(30-23-20)14-22-21(26)16-5-7-17(8-6-16)29-18-9-11-25(12-10-18)31(27,28)24(3)4/h5-8,13,15,18H,9-12,14H2,1-4H3,(H,22,26)
• InChIKey: RMJNCMLDFCQETA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.712126
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0138359
• LogD (pH = 7.4): 1.0138398
• Log P: 1.0138398
• 摩尔折射率: 118.1127 cm^3
• 极化性: 45.76842 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: 1.17
• LOG S: -6.46
• 极化表面积: 104.98 Å^2
• 可自由旋转的化学键: 5