({2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)[2-(pyrrolidine-1-sulfonyl)ethyl]amine

• ChemBase编号: 763956
• 分子式: C17H26N2O3S
• 平均质量: 338.46494
• 单一同位素质量: 338.1664137
• SMILES: S(=O)(=O)(N1CCCC1)CCNCc1c(OCC(=C)C)cccc1
• Canonical SMILES: CC(=C)COc1ccccc1CNCCS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C17H26N2O3S/c1-15(2)14-22-17-8-4-3-7-16(17)13-18-9-12-23(20,21)19-10-5-6-11-19/h3-4,7-8,18H,1,5-6,9-14H2,2H3
• InChIKey: FRZXHZKDSLKGFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)[2-(pyrrolidine-1-sulfonyl)ethyl]amine
• IUPAC传统名: ({2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)[2-(pyrrolidine-1-sulfonyl)ethyl]amine
• 别名: N-{2-[(2-methylprop-2-en-1-yl)oxy]benzyl}-2-(pyrrolidin-1-ylsulfonyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5772251
• LogD (pH = 7.4): 1.1264871
• Log P: 1.6470988
• 摩尔折射率: 92.77 cm^3
• 极化性: 37.123417 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.15
• LOG S: -3.35
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8