(2S)-3-methyl-2-({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}formamido)butanamide

• ChemBase编号: 788880
• 分子式: C16H22N2O3
• 平均质量: 290.35748
• 单一同位素质量: 290.16304257
• SMILES: N(C(=O)c1cc(OCC(=C)C)ccc1)[C@H](C(=O)N)C(C)C
• Canonical SMILES: CC(=C)COc1cccc(c1)C(=O)N[C@H](C(=O)N)C(C)C
• InChI: InChI=1S/C16H22N2O3/c1-10(2)9-21-13-7-5-6-12(8-13)16(20)18-14(11(3)4)15(17)19/h5-8,11,14H,1,9H2,2-4H3,(H2,17,19)(H,18,20)/t14-/m0/s1
• InChIKey: RKVJCQWTSTVOLK-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-3-methyl-2-({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}formamido)butanamide
• IUPAC传统名: (2S)-3-methyl-2-({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}formamido)butanamide
• 别名: N-[(1S)-1-(aminocarbonyl)-2-methylpropyl]-3-[(2-methylprop-2-en-1-yl)oxy]benzamide

理论计算性质

JChem

• Acid pKa: 14.587852
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9918021
• LogD (pH = 7.4): 1.9918021
• Log P: 1.9918022
• 摩尔折射率: 81.3373 cm^3
• 极化性: 31.380358 Å^3
• 极化表面积: 81.42 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: 2.35
• LOG S: -3.33
• 极化表面积: 81.42 Å^2
• 可自由旋转的化学键: 7