4-{[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazine-1-sulfonamide

• ChemBase编号: 773079
• 分子式: C16H21FN4O4S
• 平均质量: 384.4257432
• 单一同位素质量: 384.12675439
• SMILES: c1(nc(c(o1)C)CN1CCN(S(=O)(=O)N)CC1)c1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)c1nc(c(o1)C)CN1CCN(CC1)S(=O)(=O)N
• InChI: InChI=1S/C16H21FN4O4S/c1-11-15(10-20-5-7-21(8-6-20)26(18,22)23)19-16(25-11)13-4-3-12(24-2)9-14(13)17/h3-4,9H,5-8,10H2,1-2H3,(H2,18,22,23)
• InChIKey: XDVZNCJHRKGPKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazine-1-sulfonamide
• IUPAC传统名: 4-{[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazine-1-sulfonamide
• 别名: 4-{[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazine-1-sulfonamide

理论计算性质

JChem

• Acid pKa: 11.418275
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.06149859
• LogD (pH = 7.4): 0.257165
• Log P: 0.26036644
• 摩尔折射率: 104.4158 cm^3
• 极化性: 37.472122 Å^3
• 极化表面积: 101.9 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: 0.14
• LOG S: -2.42
• 极化表面积: 101.9 Å^2
• 可自由旋转的化学键: 4