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

• ChemBase编号: 752756
• 分子式: C20H24N2O2
• 平均质量: 324.41676
• 单一同位素质量: 324.18377802
• SMILES: C(=O)([C@@H](NCc1cc(OCC(=C)C)ccc1)Cc1ccccc1)N
• Canonical SMILES: CC(=C)COc1cccc(c1)CN[C@H](C(=O)N)Cc1ccccc1
• InChI: InChI=1S/C20H24N2O2/c1-15(2)14-24-18-10-6-9-17(11-18)13-22-19(20(21)23)12-16-7-4-3-5-8-16/h3-11,19,22H,1,12-14H2,2H3,(H2,21,23)/t19-/m0/s1
• InChIKey: NENFRXKLMLUFHU-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amino]-3-phenylpropanamide
• IUPAC传统名: (2S)-2-[({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amino]-3-phenylpropanamide
• 别名: (2S)-2-({3-[(2-methylprop-2-en-1-yl)oxy]benzyl}amino)-3-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 15.980759
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.5953358
• LogD (pH = 7.4): 2.3158782
• Log P: 3.2446659
• 摩尔折射率: 96.2336 cm^3
• 极化性: 37.843067 Å^3
• 极化表面积: 64.35 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.17
• LOG S: -4.27
• 极化表面积: 64.35 Å^2
• 可自由旋转的化学键: 9