N-cyclobutyl-4-(2,6-difluorobenzenesulfonyl)morpholine-2-carboxamide

• ChemBase编号: 631120
• 分子式: C15H18F2N2O4S
• 平均质量: 360.3762264
• 单一同位素质量: 360.09553451
• SMILES: S(=O)(=O)(N1CC(C(=O)NC2CCC2)OCC1)c1c(F)cccc1F
• Canonical SMILES: O=C(C1OCCN(C1)S(=O)(=O)c1c(F)cccc1F)NC1CCC1
• InChI: InChI=1S/C15H18F2N2O4S/c16-11-5-2-6-12(17)14(11)24(21,22)19-7-8-23-13(9-19)15(20)18-10-3-1-4-10/h2,5-6,10,13H,1,3-4,7-9H2,(H,18,20)
• InChIKey: DDFWGIYUFWHROX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclobutyl-4-(2,6-difluorobenzenesulfonyl)morpholine-2-carboxamide
• IUPAC传统名: N-cyclobutyl-4-(2,6-difluorobenzenesulfonyl)morpholine-2-carboxamide
• 别名: N-cyclobutyl-4-[(2,6-difluorophenyl)sulfonyl]-2-morpholinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.095212
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1103383
• LogD (pH = 7.4): 1.1103376
• Log P: 1.1103383
• 摩尔折射率: 81.8776 cm^3
• 极化性: 32.224888 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.78
• LOG S: -2.49
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 3