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

• ChemBase编号: 792439
• 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)N(Cc3onc(c3)C)C)cc2)Cl)CC1)C
• Canonical SMILES: Cc1noc(c1)CN(C(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)S(=O)(=O)C)C
• InChI: InChI=1S/C19H24ClN3O5S/c1-13-10-16(28-21-13)12-22(2)19(24)14-4-5-18(17(20)11-14)27-15-6-8-23(9-7-15)29(3,25)26/h4-5,10-11,15H,6-9,12H2,1-3H3
• InChIKey: LRTKWLXBNCDXTK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6067363
• LogD (pH = 7.4): 0.60674065
• Log P: 0.6067407
• 摩尔折射率: 110.0447 cm^3
• 极化性: 42.52959 Å^3
• 极化表面积: 92.95 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: 7
• 质子供体: 0
• Log P: 1.05
• LOG S: -3.96
• 极化表面积: 92.95 Å^2
• 可自由旋转的化学键: 5