4-[(furan-3-ylmethyl)sulfamoyl]-N-[2-(1H-pyrrol-1-yl)ethyl]benzamide

• ChemBase编号: 541933
• 分子式: C18H19N3O4S
• 平均质量: 373.42616
• 单一同位素质量: 373.1096271
• SMILES: S(=O)(=O)(NCc1cocc1)c1ccc(C(=O)NCCn2cccc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)NCc1cocc1)NCCn1cccc1
• InChI: InChI=1S/C18H19N3O4S/c22-18(19-8-11-21-9-1-2-10-21)16-3-5-17(6-4-16)26(23,24)20-13-15-7-12-25-14-15/h1-7,9-10,12,14,20H,8,11,13H2,(H,19,22)
• InChIKey: XNQMNLBMEMHASK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(furan-3-ylmethyl)sulfamoyl]-N-[2-(1H-pyrrol-1-yl)ethyl]benzamide
• IUPAC传统名: 4-[(furan-3-ylmethyl)sulfamoyl]-N-[2-(pyrrol-1-yl)ethyl]benzamide
• 别名: 4-{[(3-furylmethyl)amino]sulfonyl}-N-[2-(1H-pyrrol-1-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.884047
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8472527
• LogD (pH = 7.4): 1.8460088
• Log P: 1.8472687
• 摩尔折射率: 97.9582 cm^3
• 极化性: 37.757946 Å^3
• 极化表面积: 93.34 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.15
• LOG S: -3.76
• 极化表面积: 93.34 Å^2
• 可自由旋转的化学键: 7