N-cyclopropyl-3-{[2-(3-fluorophenyl)-2-hydroxyethyl]sulfamoyl}benzamide

• ChemBase编号: 492053
• 分子式: C18H19FN2O4S
• 平均质量: 378.4178632
• 单一同位素质量: 378.10495632
• SMILES: S(=O)(=O)(NCC(c1cc(F)ccc1)O)c1cc(C(=O)NC2CC2)ccc1
• Canonical SMILES: Fc1cccc(c1)C(CNS(=O)(=O)c1cccc(c1)C(=O)NC1CC1)O
• InChI: InChI=1S/C18H19FN2O4S/c19-14-5-1-3-12(9-14)17(22)11-20-26(24,25)16-6-2-4-13(10-16)18(23)21-15-7-8-15/h1-6,9-10,15,17,20,22H,7-8,11H2,(H,21,23)
• InChIKey: AMNYEUHKXGFNOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-{[2-(3-fluorophenyl)-2-hydroxyethyl]sulfamoyl}benzamide
• IUPAC传统名: N-cyclopropyl-3-{[2-(3-fluorophenyl)-2-hydroxyethyl]sulfamoyl}benzamide
• 别名: N-cyclopropyl-3-({[2-(3-fluorophenyl)-2-hydroxyethyl]amino}sulfonyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.874714
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.5796573
• LogD (pH = 7.4): 1.5783863
• Log P: 1.5796736
• 摩尔折射率: 95.0904 cm^3
• 极化性: 36.870316 Å^3
• 极化表面积: 95.5 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: 4
• 质子供体: 3
• Log P: 1.64
• LOG S: -3.36
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 6