4-(3-hydroxy-3-methylbutyl)-N-[2-(pyrrolidine-1-sulfonyl)ethyl]benzamide

• ChemBase编号: 679698
• 分子式: C18H28N2O4S
• 平均质量: 368.49092
• 单一同位素质量: 368.17697839
• SMILES: S(=O)(=O)(N1CCCC1)CCNC(=O)c1ccc(cc1)CCC(O)(C)C
• Canonical SMILES: O=C(c1ccc(cc1)CCC(O)(C)C)NCCS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C18H28N2O4S/c1-18(2,22)10-9-15-5-7-16(8-6-15)17(21)19-11-14-25(23,24)20-12-3-4-13-20/h5-8,22H,3-4,9-14H2,1-2H3,(H,19,21)
• InChIKey: CWWZKFXGSFPCMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-hydroxy-3-methylbutyl)-N-[2-(pyrrolidine-1-sulfonyl)ethyl]benzamide
• IUPAC传统名: 4-(3-hydroxy-3-methylbutyl)-N-[2-(pyrrolidine-1-sulfonyl)ethyl]benzamide
• 别名: 4-(3-hydroxy-3-methylbutyl)-N-[2-(1-pyrrolidinylsulfonyl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.971569
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0091581
• LogD (pH = 7.4): 1.0091584
• Log P: 1.0091584
• 摩尔折射率: 98.8181 cm^3
• 极化性: 38.571754 Å^3
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.58
• LOG S: -3.24
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 7