(2R)-2-amino-2-phenyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-(prop-2-en-1-yl)acetamide

• ChemBase编号: 760198
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: n1c(noc1CN(C(=O)[C@@H](c1ccccc1)N)CC=C)c1ccccc1
• Canonical SMILES: C=CCN(C(=O)[C@@H](c1ccccc1)N)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C20H20N4O2/c1-2-13-24(20(25)18(21)15-9-5-3-6-10-15)14-17-22-19(23-26-17)16-11-7-4-8-12-16/h2-12,18H,1,13-14,21H2/t18-/m1/s1
• InChIKey: GVXDGLFEKNPSMK-GOSISDBHSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-amino-2-phenyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-(prop-2-en-1-yl)acetamide
• IUPAC传统名: (2R)-2-amino-2-phenyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-(prop-2-en-1-yl)acetamide
• 别名: (2R)-N-allyl-2-amino-2-phenyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0917376
• LogD (pH = 7.4): 2.7854722
• Log P: 3.282327
• 摩尔折射率: 111.1064 cm^3
• 极化性: 38.849297 Å^3
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.71
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 7