methyl (2S)-2-{[3-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]formamido}propanoate

• ChemBase编号: 863425
• 分子式: C16H19NO4
• 平均质量: 289.32636
• 单一同位素质量: 289.13140809
• SMILES: C(=O)(N[C@H](C(=O)OC)C)c1cc(C#CC(O)(C)C)ccc1
• Canonical SMILES: COC(=O)[C@@H](NC(=O)c1cccc(c1)C#CC(O)(C)C)C
• InChI: InChI=1S/C16H19NO4/c1-11(15(19)21-4)17-14(18)13-7-5-6-12(10-13)8-9-16(2,3)20/h5-7,10-11,20H,1-4H3,(H,17,18)/t11-/m0/s1
• InChIKey: PJEROWHTAPYMAA-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-2-{[3-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]formamido}propanoate
• IUPAC传统名: methyl (2S)-2-{[3-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]formamido}propanoate
• 别名: methyl (2S)-2-{[3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoyl]amino}propanoate

理论计算性质

JChem

• Acid pKa: 13.6759405
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6438496
• LogD (pH = 7.4): 1.6438495
• Log P: 1.6438497
• 摩尔折射率: 76.8855 cm^3
• 极化性: 30.033598 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.91
• LOG S: -2.09
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 6