N-(pyrrolidin-3-yl)-3-[(thiophen-3-ylmethyl)sulfamoyl]benzamide

• ChemBase编号: 420968
• 分子式: C16H19N3O3S2
• 平均质量: 365.47036
• 单一同位素质量: 365.08678348
• SMILES: S(=O)(=O)(c1cc(C(=O)NC2CCNC2)ccc1)NCc1cscc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCc1cscc1)NC1CNCC1
• InChI: InChI=1S/C16H19N3O3S2/c20-16(19-14-4-6-17-10-14)13-2-1-3-15(8-13)24(21,22)18-9-12-5-7-23-11-12/h1-3,5,7-8,11,14,17-18H,4,6,9-10H2,(H,19,20)
• InChIKey: YAVPEIQWEODJTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(pyrrolidin-3-yl)-3-[(thiophen-3-ylmethyl)sulfamoyl]benzamide
• IUPAC传统名: N-(pyrrolidin-3-yl)-3-[(thiophen-3-ylmethyl)sulfamoyl]benzamide
• 别名: N-pyrrolidin-3-yl-3-{[(3-thienylmethyl)amino]sulfonyl}benzamide

理论计算性质

JChem

• Acid pKa: 9.759619
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.2642787
• LogD (pH = 7.4): -1.7747523
• Log P: 0.19940808
• 摩尔折射率: 94.0971 cm^3
• 极化性: 36.730873 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: 1.28
• LOG S: -2.96
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 5