3-chloro-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-4-[(1-methanesulfonylpiperidin-4-yl)oxy]benzamide

• ChemBase编号: 477161
• 分子式: C19H24ClN3O5S
• 平均质量: 441.92896
• 单一同位素质量: 441.11251956
• SMILES: S(=O)(=O)(N1CCC(Oc2c(cc(C(=O)NCc3onc(c3)CC)cc2)Cl)CC1)C
• Canonical SMILES: CCc1noc(c1)CNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C19H24ClN3O5S/c1-3-14-11-16(28-22-14)12-21-19(24)13-4-5-18(17(20)10-13)27-15-6-8-23(9-7-15)29(2,25)26/h4-5,10-11,15H,3,6-9,12H2,1-2H3,(H,21,24)
• InChIKey: WWUBYSYJTNEPEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.34767
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0835972
• LogD (pH = 7.4): 1.0836004
• Log P: 1.0836005
• 摩尔折射率: 109.7749 cm^3
• 极化性: 42.529446 Å^3
• 极化表面积: 101.74 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: 7
• 质子供体: 1
• Log P: 1.69
• LOG S: -5.69
• 极化表面积: 101.74 Å^2
• 可自由旋转的化学键: 5