N-[2-(dimethylsulfamoyl)ethyl]-4-(pyrrolidin-1-ylmethyl)benzamide

• ChemBase编号: 329529
• 分子式: C16H25N3O3S
• 平均质量: 339.453
• 单一同位素质量: 339.16166268
• SMILES: S(=O)(=O)(N(C)C)CCNC(=O)c1ccc(CN2CCCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)CN1CCCC1)NCCS(=O)(=O)N(C)C
• InChI: InChI=1S/C16H25N3O3S/c1-18(2)23(21,22)12-9-17-16(20)15-7-5-14(6-8-15)13-19-10-3-4-11-19/h5-8H,3-4,9-13H2,1-2H3,(H,17,20)
• InChIKey: RWLZQTMEOMNEIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylsulfamoyl)ethyl]-4-(pyrrolidin-1-ylmethyl)benzamide
• IUPAC传统名: N-[2-(dimethylsulfamoyl)ethyl]-4-(pyrrolidin-1-ylmethyl)benzamide
• 别名: N-{2-[(dimethylamino)sulfonyl]ethyl}-4-(pyrrolidin-1-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.91833
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9541504
• LogD (pH = 7.4): -1.402779
• Log P: 0.2875233
• 摩尔折射率: 92.1319 cm^3
• 极化性: 35.855663 Å^3
• 极化表面积: 69.72 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: 1
• Log P: 0.75
• LOG S: -2.32
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6