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

• ChemBase编号: 478548
• 分子式: C17H16N4O2
• 平均质量: 308.33454
• 单一同位素质量: 308.12732577
• SMILES: n1c(noc1CNC(=O)[C@@H](c1ccccc1)N)c1ccccc1
• Canonical SMILES: N[C@H](c1ccccc1)C(=O)NCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C17H16N4O2/c18-15(12-7-3-1-4-8-12)17(22)19-11-14-20-16(21-23-14)13-9-5-2-6-10-13/h1-10,15H,11,18H2,(H,19,22)/t15-/m1/s1
• InChIKey: RSYLIBJVNCHDTL-OAHLLOKOSA-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]acetamide
• IUPAC传统名: (2R)-2-amino-2-phenyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]acetamide
• 别名: (2R)-2-amino-2-phenyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.487209
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.11850368
• LogD (pH = 7.4): 1.8138593
• Log P: 2.3158922
• 摩尔折射率: 97.047 cm^3
• 极化性: 33.561226 Å^3
• 极化表面积: 94.04 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: 5
• 质子供体: 2
• Log P: 2.58
• LOG S: -3.65
• 极化表面积: 94.04 Å^2
• 可自由旋转的化学键: 5