(2S)-2-hydroxy-N-methyl-N-[(5-methylfuran-2-yl)methyl]-3-phenylpropanamide

• ChemBase编号: 518177
• 分子式: C16H19NO3
• 平均质量: 273.32696
• 单一同位素质量: 273.13649347
• SMILES: C(=O)(N(Cc1oc(cc1)C)C)[C@H](Cc1ccccc1)O
• Canonical SMILES: Cc1ccc(o1)CN(C(=O)[C@H](Cc1ccccc1)O)C
• InChI: InChI=1S/C16H19NO3/c1-12-8-9-14(20-12)11-17(2)16(19)15(18)10-13-6-4-3-5-7-13/h3-9,15,18H,10-11H2,1-2H3/t15-/m0/s1
• InChIKey: DPSCNHDUENCUPA-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-hydroxy-N-methyl-N-[(5-methylfuran-2-yl)methyl]-3-phenylpropanamide
• IUPAC传统名: (2S)-2-hydroxy-N-methyl-N-[(5-methylfuran-2-yl)methyl]-3-phenylpropanamide
• 别名: (2S)-2-hydroxy-N-methyl-N-[(5-methyl-2-furyl)methyl]-3-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 13.079748
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8091874
• LogD (pH = 7.4): 1.8091866
• Log P: 1.8091874
• 摩尔折射率: 77.2276 cm^3
• 极化性: 29.584743 Å^3
• 极化表面积: 53.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.06
• 极化表面积: 53.68 Å^2
• 可自由旋转的化学键: 5