2-[(2-methylprop-2-en-1-yl)oxy]-N-[2-(pyrrolidine-1-sulfonyl)ethyl]benzamide

• ChemBase编号: 642544
• 分子式: C17H24N2O4S
• 平均质量: 352.44846
• 单一同位素质量: 352.14567826
• SMILES: S(=O)(=O)(N1CCCC1)CCNC(=O)c1c(OCC(=C)C)cccc1
• Canonical SMILES: CC(=C)COc1ccccc1C(=O)NCCS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C17H24N2O4S/c1-14(2)13-23-16-8-4-3-7-15(16)17(20)18-9-12-24(21,22)19-10-5-6-11-19/h3-4,7-8H,1,5-6,9-13H2,2H3,(H,18,20)
• InChIKey: PZXLWSCXZVDDFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-methylprop-2-en-1-yl)oxy]-N-[2-(pyrrolidine-1-sulfonyl)ethyl]benzamide
• IUPAC传统名: 2-[(2-methylprop-2-en-1-yl)oxy]-N-[2-(pyrrolidine-1-sulfonyl)ethyl]benzamide
• 别名: 2-[(2-methylprop-2-en-1-yl)oxy]-N-[2-(pyrrolidin-1-ylsulfonyl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.1177225
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1630663
• LogD (pH = 7.4): 1.1630663
• Log P: 1.1630664
• 摩尔折射率: 93.4971 cm^3
• 极化性: 36.6234 Å^3
• 极化表面积: 75.71 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: 1
• Log P: 2.74
• LOG S: -4.11
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 7