2-fluoro-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-5-sulfamoylbenzamide

• ChemBase编号: 437008
• 分子式: C16H18FN3O5S
• 平均质量: 383.3946232
• 单一同位素质量: 383.09511991
• SMILES: S(=O)(=O)(c1cc(C(=O)N[C@@H]2[C@H](Cc3onc(c3)C)COC2)c(cc1)F)N
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)c1cc(ccc1F)S(=O)(=O)N
• InChI: InChI=1S/C16H18FN3O5S/c1-9-4-11(25-20-9)5-10-7-24-8-15(10)19-16(21)13-6-12(26(18,22)23)2-3-14(13)17/h2-4,6,10,15H,5,7-8H2,1H3,(H,19,21)(H2,18,22,23)/t10-,15+/m1/s1
• InChIKey: FBFKAKDYQRHMEA-BMIGLBTASA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-5-sulfamoylbenzamide
• IUPAC传统名: 2-fluoro-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-5-sulfamoylbenzamide
• 别名: 5-(aminosulfonyl)-2-fluoro-N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}benzamide

理论计算性质

JChem

• Acid pKa: 9.551299
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.015187132
• LogD (pH = 7.4): 0.012521402
• Log P: 0.015226669
• 摩尔折射率: 91.1949 cm^3
• 极化性: 34.861816 Å^3
• 极化表面积: 124.52 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: 6
• 质子供体: 2
• Log P: -0.26
• LOG S: -3.08
• 极化表面积: 124.52 Å^2
• 可自由旋转的化学键: 5