N-cyclopropyl-3-{[(5-fluoro-1H-1,3-benzodiazol-2-yl)methyl]sulfamoyl}benzamide

• ChemBase编号: 409006
• 分子式: C18H17FN4O3S
• 平均质量: 388.4159832
• 单一同位素质量: 388.10053964
• SMILES: S(=O)(=O)(NCc1nc2c([nH]1)ccc(c2)F)c1cc(C(=O)NC2CC2)ccc1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)CNS(=O)(=O)c1cccc(c1)C(=O)NC1CC1
• InChI: InChI=1S/C18H17FN4O3S/c19-12-4-7-15-16(9-12)23-17(22-15)10-20-27(25,26)14-3-1-2-11(8-14)18(24)21-13-5-6-13/h1-4,7-9,13,20H,5-6,10H2,(H,21,24)(H,22,23)
• InChIKey: MFCJSUQGNGCDCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-{[(5-fluoro-1H-1,3-benzodiazol-2-yl)methyl]sulfamoyl}benzamide
• IUPAC传统名: N-cyclopropyl-3-{[(5-fluoro-1H-1,3-benzodiazol-2-yl)methyl]sulfamoyl}benzamide
• 别名: N-cyclopropyl-3-({[(5-fluoro-1H-benzimidazol-2-yl)methyl]amino}sulfonyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.851066
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.4462346
• LogD (pH = 7.4): 1.5662621
• Log P: 1.5694332
• 摩尔折射率: 97.3654 cm^3
• 极化性: 38.680973 Å^3
• 极化表面积: 103.95 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: 4
• 质子供体: 3
• Log P: 1.97
• LOG S: -3.71
• 极化表面积: 103.95 Å^2
• 可自由旋转的化学键: 5