(2R)-2-amino-N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N-methyl-2-phenylacetamide

• ChemBase编号: 509722
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: n1c(onc1CCN(C(=O)[C@@H](c1ccccc1)N)C)C1CC1
• Canonical SMILES: O=C([C@@H](c1ccccc1)N)N(CCc1noc(n1)C1CC1)C
• InChI: InChI=1S/C16H20N4O2/c1-20(16(21)14(17)11-5-3-2-4-6-11)10-9-13-18-15(22-19-13)12-7-8-12/h2-6,12,14H,7-10,17H2,1H3/t14-/m1/s1
• InChIKey: AHFAZNRDOQCFJI-CQSZACIVSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-amino-N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N-methyl-2-phenylacetamide
• IUPAC传统名: (2R)-2-amino-N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N-methyl-2-phenylacetamide
• 别名: (2R)-2-amino-N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N-methyl-2-phenylacetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.57745874
• LogD (pH = 7.4): 1.1165159
• Log P: 1.6141171
• 摩尔折射率: 83.2556 cm^3
• 极化性: 31.697628 Å^3
• 极化表面积: 85.25 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: 5
• 质子供体: 1
• Log P: 0.24
• LOG S: -2.91
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 6