N-ethyl-2-fluoro-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-5-sulfamoylbenzamide

• ChemBase编号: 600606
• 分子式: C13H17FN2O5S
• 平均质量: 332.3478832
• 单一同位素质量: 332.08422087
• SMILES: S(=O)(=O)(c1cc(C(=O)N([C@@H]2[C@@H](O)COC2)CC)c(cc1)F)N
• Canonical SMILES: CCN(C(=O)c1cc(ccc1F)S(=O)(=O)N)[C@H]1COC[C@@H]1O
• InChI: InChI=1S/C13H17FN2O5S/c1-2-16(11-6-21-7-12(11)17)13(18)9-5-8(22(15,19)20)3-4-10(9)14/h3-5,11-12,17H,2,6-7H2,1H3,(H2,15,19,20)/t11-,12-/m0/s1
• InChIKey: GMNKYHCTBLXMIV-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-fluoro-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-5-sulfamoylbenzamide
• IUPAC传统名: N-ethyl-2-fluoro-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-5-sulfamoylbenzamide
• 别名: 5-(aminosulfonyl)-N-ethyl-2-fluoro-N-[(3S*,4R*)-4-hydroxytetrahydro-3-furanyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.549044
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.4123238
• LogD (pH = 7.4): -0.41500866
• Log P: -0.4122894
• 摩尔折射率: 76.7599 cm^3
• 极化性: 29.981682 Å^3
• 极化表面积: 109.93 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: 5
• 质子供体: 2
• Log P: -1.54
• LOG S: -1.62
• 极化表面积: 109.93 Å^2
• 可自由旋转的化学键: 4