3-{[(1S)-1-carbamoyl-2-hydroxyethyl]sulfamoyl}-N-(2-fluorophenyl)benzamide

• ChemBase编号: 716817
• 分子式: C16H16FN3O5S
• 平均质量: 381.3787432
• 单一同位素质量: 381.07946985
• SMILES: S(=O)(=O)(N[C@H](C(=O)N)CO)c1cc(C(=O)Nc2c(F)cccc2)ccc1
• Canonical SMILES: OC[C@@H](C(=O)N)NS(=O)(=O)c1cccc(c1)C(=O)Nc1ccccc1F
• InChI: InChI=1S/C16H16FN3O5S/c17-12-6-1-2-7-13(12)19-16(23)10-4-3-5-11(8-10)26(24,25)20-14(9-21)15(18)22/h1-8,14,20-21H,9H2,(H2,18,22)(H,19,23)/t14-/m0/s1
• InChIKey: WUQBYDORPUCJOP-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1S)-1-carbamoyl-2-hydroxyethyl]sulfamoyl}-N-(2-fluorophenyl)benzamide
• IUPAC传统名: 3-{[(1S)-1-carbamoyl-2-hydroxyethyl]sulfamoyl}-N-(2-fluorophenyl)benzamide
• 别名: 3-({[(1S)-2-amino-1-(hydroxymethyl)-2-oxoethyl]amino}sulfonyl)-N-(2-fluorophenyl)benzamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 9.798604
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 0.23041496
• LogD (pH = 7.4): 0.22889629
• Log P: 0.23043436
• 摩尔折射率: 92.8069 cm^3
• 极化性: 35.406364 Å^3
• 极化表面积: 138.59 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: 4
• Log P: 0.35
• LOG S: -3.59
• 极化表面积: 138.59 Å^2
• 可自由旋转的化学键: 6