(2S)-2-{[(2,5-dimethylthiophen-3-yl)methyl]amino}-3-phenylpropanamide

• ChemBase编号: 615863
• 分子式: C16H20N2OS
• 平均质量: 288.4078
• 单一同位素质量: 288.12963427
• SMILES: c1(c(sc(c1)C)C)CN[C@H](C(=O)N)Cc1ccccc1
• Canonical SMILES: NC(=O)[C@H](Cc1ccccc1)NCc1cc(sc1C)C
• InChI: InChI=1S/C16H20N2OS/c1-11-8-14(12(2)20-11)10-18-15(16(17)19)9-13-6-4-3-5-7-13/h3-8,15,18H,9-10H2,1-2H3,(H2,17,19)/t15-/m0/s1
• InChIKey: OQXBHKNLXQYFIG-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-{[(2,5-dimethylthiophen-3-yl)methyl]amino}-3-phenylpropanamide
• IUPAC传统名: (2S)-2-{[(2,5-dimethylthiophen-3-yl)methyl]amino}-3-phenylpropanamide
• 别名: N-[(2,5-dimethyl-3-thienyl)methyl]-L-phenylalaninamide

理论计算性质

JChem

• Acid pKa: 16.334892
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.79074776
• LogD (pH = 7.4): 2.4978828
• Log P: 3.4998896
• 摩尔折射率: 83.5441 cm^3
• 极化性: 32.19066 Å^3
• 极化表面积: 55.12 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: 2
• 质子供体: 2
• Log P: 2.67
• LOG S: -3.59
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 6