3-[methyl(2-phenylethyl)sulfamoyl]-N-(pyrrolidin-3-yl)benzamide

• ChemBase编号: 739663
• 分子式: C20H25N3O3S
• 平均质量: 387.4958
• 单一同位素质量: 387.16166268
• SMILES: S(=O)(=O)(c1cc(C(=O)NC2CCNC2)ccc1)N(CCc1ccccc1)C
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)N(CCc1ccccc1)C)NC1CNCC1
• InChI: InChI=1S/C20H25N3O3S/c1-23(13-11-16-6-3-2-4-7-16)27(25,26)19-9-5-8-17(14-19)20(24)22-18-10-12-21-15-18/h2-9,14,18,21H,10-13,15H2,1H3,(H,22,24)
• InChIKey: RFBBGRVAPCJAMD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.095938
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5349673
• LogD (pH = 7.4): -1.113649
• Log P: 1.6978779
• 摩尔折射率: 106.643 cm^3
• 极化性: 41.715206 Å^3
• 极化表面积: 78.51 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: 2.47
• LOG S: -4.13
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 6