N-[(2S)-1-hydroxybutan-2-yl]-2-[(2-methylprop-2-en-1-yl)oxy]benzamide

• ChemBase编号: 417857
• 分子式: C15H21NO3
• 平均质量: 263.33214
• 单一同位素质量: 263.15214354
• SMILES: C(=O)(c1c(OCC(=C)C)cccc1)N[C@H](CO)CC
• Canonical SMILES: CC[C@H](NC(=O)c1ccccc1OCC(=C)C)CO
• InChI: InChI=1S/C15H21NO3/c1-4-12(9-17)16-15(18)13-7-5-6-8-14(13)19-10-11(2)3/h5-8,12,17H,2,4,9-10H2,1,3H3,(H,16,18)/t12-/m0/s1
• InChIKey: NAEUCLVMXHYSPX-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S)-1-hydroxybutan-2-yl]-2-[(2-methylprop-2-en-1-yl)oxy]benzamide
• IUPAC传统名: N-[(2S)-1-hydroxybutan-2-yl]-2-[(2-methylprop-2-en-1-yl)oxy]benzamide
• 别名: N-[(1S)-1-(hydroxymethyl)propyl]-2-[(2-methylprop-2-en-1-yl)oxy]benzamide

理论计算性质

JChem

• Acid pKa: 14.15578
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1134973
• LogD (pH = 7.4): 2.1134973
• Log P: 2.1134975
• 摩尔折射率: 75.1761 cm^3
• 极化性: 28.947073 Å^3
• 极化表面积: 58.56 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: 3
• 质子供体: 2
• Log P: 2.44
• LOG S: -3.21
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 7