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

• ChemBase编号: 340016
• 分子式: C14H22N6O2
• 平均质量: 306.36348
• 单一同位素质量: 306.18042397
• SMILES: n1c(noc1CCC)CN(C(=O)[C@H](Cc1nc[nH]c1)N)CC
• Canonical SMILES: CCCc1onc(n1)CN(C(=O)[C@H](Cc1c[nH]cn1)N)CC
• InChI: InChI=1S/C14H22N6O2/c1-3-5-13-18-12(19-22-13)8-20(4-2)14(21)11(15)6-10-7-16-9-17-10/h7,9,11H,3-6,8,15H2,1-2H3,(H,16,17)/t11-/m0/s1
• InChIKey: ZMXGPLNJVMEYJI-NSHDSACASA-N

名称和登记号

名称

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

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): -2.4909158
• LogD (pH = 7.4): -0.28840485
• Log P: 0.29123423
• 摩尔折射率: 82.2655 cm^3
• 极化性: 31.12925 Å^3
• 极化表面积: 113.93 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.94
• LOG S: -1.94
• 极化表面积: 113.93 Å^2
• 可自由旋转的化学键: 8