(2S)-2-amino-3-(1H-imidazol-4-yl)-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]propanamide

• ChemBase编号: 774322
• 分子式: C11H16N6O2
• 平均质量: 264.28374
• 单一同位素质量: 264.13347378
• SMILES: n1c(noc1C)CN(C(=O)[C@H](Cc1nc[nH]c1)N)C
• Canonical SMILES: O=C([C@H](Cc1c[nH]cn1)N)N(Cc1noc(n1)C)C
• InChI: InChI=1S/C11H16N6O2/c1-7-15-10(16-19-7)5-17(2)11(18)9(12)3-8-4-13-6-14-8/h4,6,9H,3,5,12H2,1-2H3,(H,13,14)/t9-/m0/s1
• InChIKey: UGKURZIBCQIFAF-VIFPVBQESA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-3-(1H-imidazol-4-yl)-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]propanamide
• IUPAC传统名: (2S)-2-amino-3-(1H-imidazol-4-yl)-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]propanamide
• 别名: N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-L-histidinamide

理论计算性质

JChem

• Acid pKa: 13.09211
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.9101937
• LogD (pH = 7.4): -1.7076198
• Log P: -1.127759
• 摩尔折射率: 68.289 cm^3
• 极化性: 25.644894 Å^3
• 极化表面积: 113.93 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: 6
• 质子供体: 2
• Log P: -1.63
• LOG S: -1.04
• 极化表面积: 113.93 Å^2
• 可自由旋转的化学键: 5