(2R)-2-amino-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-2-(thiophen-2-yl)acetamide

• ChemBase编号: 326213
• 分子式: C17H17N3O2S
• 平均质量: 327.40078
• 单一同位素质量: 327.1041478
• SMILES: C(=O)([C@H](c1sccc1)N)N(Cc1cc(no1)c1ccccc1)C
• Canonical SMILES: O=C([C@H](c1cccs1)N)N(Cc1onc(c1)c1ccccc1)C
• InChI: InChI=1S/C17H17N3O2S/c1-20(17(21)16(18)15-8-5-9-23-15)11-13-10-14(19-22-13)12-6-3-2-4-7-12/h2-10,16H,11,18H2,1H3/t16-/m0/s1
• InChIKey: SSPGHFLIYKCBFC-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-amino-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-2-(thiophen-2-yl)acetamide
• IUPAC传统名: (2R)-2-amino-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-2-(thiophen-2-yl)acetamide
• 别名: (2R)-2-amino-N-methyl-N-[(3-phenyl-5-isoxazolyl)methyl]-2-(2-thienyl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6483578
• LogD (pH = 7.4): 2.1519794
• Log P: 2.38434
• 摩尔折射率: 89.5631 cm^3
• 极化性: 35.600883 Å^3
• 极化表面积: 72.36 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: 4
• 质子供体: 1
• Log P: 1.39
• LOG S: -2.77
• 极化表面积: 72.36 Å^2
• 可自由旋转的化学键: 5