N-{[1-(3-chloro-2-methylbenzenesulfonyl)piperidin-3-yl]methyl}-5-methyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 818191
• 分子式: C18H22ClN3O4S
• 平均质量: 411.90298
• 单一同位素质量: 411.10195488
• SMILES: S(=O)(=O)(N1CC(CNC(=O)c2noc(c2)C)CCC1)c1c(c(Cl)ccc1)C
• Canonical SMILES: Cc1onc(c1)C(=O)NCC1CCCN(C1)S(=O)(=O)c1cccc(c1C)Cl
• InChI: InChI=1S/C18H22ClN3O4S/c1-12-9-16(21-26-12)18(23)20-10-14-5-4-8-22(11-14)27(24,25)17-7-3-6-15(19)13(17)2/h3,6-7,9,14H,4-5,8,10-11H2,1-2H3,(H,20,23)
• InChIKey: KXWDQZVZAUZFIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(3-chloro-2-methylbenzenesulfonyl)piperidin-3-yl]methyl}-5-methyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-{[1-(3-chloro-2-methylbenzenesulfonyl)piperidin-3-yl]methyl}-5-methyl-1,2-oxazole-3-carboxamide
• 别名: N-({1-[(3-chloro-2-methylphenyl)sulfonyl]-3-piperidinyl}methyl)-5-methyl-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.430811
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4804082
• LogD (pH = 7.4): 2.4804046
• Log P: 2.4804082
• 摩尔折射率: 104.2903 cm^3
• 极化性: 39.86731 Å^3
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.95
• LOG S: -5.58
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 4