N-({2-[2-(3-fluorobenzenesulfonamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)cyclopropanecarboxamide

• ChemBase编号: 332831
• 分子式: C21H20FN3O4S
• 平均质量: 429.4646032
• 单一同位素质量: 429.11585536
• SMILES: S(=O)(=O)(Nc1c(c2nc(c(o2)C)CNC(=O)C2CC2)cccc1)c1cc(F)ccc1
• Canonical SMILES: O=C(C1CC1)NCc1nc(oc1C)c1ccccc1NS(=O)(=O)c1cccc(c1)F
• InChI: InChI=1S/C21H20FN3O4S/c1-13-19(12-23-20(26)14-9-10-14)24-21(29-13)17-7-2-3-8-18(17)25-30(27,28)16-6-4-5-15(22)11-16/h2-8,11,14,25H,9-10,12H2,1H3,(H,23,26)
• InChIKey: DRXMWFAJLLGVDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[2-(3-fluorobenzenesulfonamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)cyclopropanecarboxamide
• IUPAC传统名: N-({2-[2-(3-fluorobenzenesulfonamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)cyclopropanecarboxamide
• 别名: N-{[2-(2-{[(3-fluorophenyl)sulfonyl]amino}phenyl)-5-methyl-1,3-oxazol-4-yl]methyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 7.006321
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.563928
• LogD (pH = 7.4): 2.1426845
• Log P: 2.575719
• 摩尔折射率: 118.8615 cm^3
• 极化性: 42.61646 Å^3
• 极化表面积: 101.3 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: 5
• 质子供体: 2
• Log P: 2.23
• LOG S: -4.91
• 极化表面积: 101.3 Å^2
• 可自由旋转的化学键: 6