3-{[(5-methylthiophen-2-yl)methyl]sulfamoyl}-N-(pyrrolidin-3-yl)benzamide

• ChemBase编号: 520331
• 分子式: C17H21N3O3S2
• 平均质量: 379.49694
• 单一同位素质量: 379.10243355
• SMILES: S(=O)(=O)(NCc1sc(cc1)C)c1cc(C(=O)NC2CCNC2)ccc1
• Canonical SMILES: Cc1ccc(s1)CNS(=O)(=O)c1cccc(c1)C(=O)NC1CNCC1
• InChI: InChI=1S/C17H21N3O3S2/c1-12-5-6-15(24-12)11-19-25(22,23)16-4-2-3-13(9-16)17(21)20-14-7-8-18-10-14/h2-6,9,14,18-19H,7-8,10-11H2,1H3,(H,20,21)
• InChIKey: RCVGHZOOHZCGGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(5-methylthiophen-2-yl)methyl]sulfamoyl}-N-(pyrrolidin-3-yl)benzamide
• IUPAC传统名: 3-{[(5-methylthiophen-2-yl)methyl]sulfamoyl}-N-(pyrrolidin-3-yl)benzamide
• 别名: 3-({[(5-methyl-2-thienyl)methyl]amino}sulfonyl)-N-pyrrolidin-3-ylbenzamide

理论计算性质

JChem

• Acid pKa: 9.757676
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.4859635
• LogD (pH = 7.4): -0.9960767
• Log P: 0.9770364
• 摩尔折射率: 98.9375 cm^3
• 极化性: 38.488613 Å^3
• 极化表面积: 87.3 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: 1.74
• LOG S: -3.45
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 5