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

• ChemBase编号: 865361
• 分子式: C17H21N3O4S
• 平均质量: 363.43134
• 单一同位素质量: 363.12527717
• SMILES: S(=O)(=O)(NC1CCOC1)c1ccc(C(=O)NCCn2cccc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)NC1COCC1)NCCn1cccc1
• InChI: InChI=1S/C17H21N3O4S/c21-17(18-8-11-20-9-1-2-10-20)14-3-5-16(6-4-14)25(22,23)19-15-7-12-24-13-15/h1-6,9-10,15,19H,7-8,11-13H2,(H,18,21)
• InChIKey: AXBIWWPNRVSMFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(oxolan-3-yl)sulfamoyl]-N-[2-(1H-pyrrol-1-yl)ethyl]benzamide
• IUPAC传统名: 4-[(oxolan-3-yl)sulfamoyl]-N-[2-(pyrrol-1-yl)ethyl]benzamide
• 别名: N-[2-(1H-pyrrol-1-yl)ethyl]-4-[(tetrahydro-3-furanylamino)sulfonyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.880962
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.88376033
• LogD (pH = 7.4): 0.8825075
• Log P: 0.8837764
• 摩尔折射率: 94.4423 cm^3
• 极化性: 36.797504 Å^3
• 极化表面积: 89.43 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: 2
• Log P: 0.99
• LOG S: -2.69
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 6