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

• ChemBase编号: 760649
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: n1c(noc1CN(C(=O)[C@H](Cc1nc[nH]c1)N)CC=C)c1ccccc1
• Canonical SMILES: C=CCN(C(=O)[C@H](Cc1c[nH]cn1)N)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C18H20N6O2/c1-2-8-24(18(25)15(19)9-14-10-20-12-21-14)11-16-22-17(23-26-16)13-6-4-3-5-7-13/h2-7,10,12,15H,1,8-9,11,19H2,(H,20,21)/t15-/m0/s1
• InChIKey: MVGKSRMLUYZFOT-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-3-(1H-imidazol-4-yl)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-(prop-2-en-1-yl)propanamide
• IUPAC传统名: (2S)-2-amino-3-(1H-imidazol-4-yl)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-(prop-2-en-1-yl)propanamide
• 别名: (2S)-N-allyl-2-amino-3-(1H-imidazol-4-yl)-N-[(3-phenyl-1,2,4-oxadiazol-5-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): -1.3353925
• LogD (pH = 7.4): 0.8670456
• Log P: 1.4464283
• 摩尔折射率: 108.2384 cm^3
• 极化性: 37.509857 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: 0.08
• LOG S: -3.15
• 极化表面积: 113.93 Å^2
• 可自由旋转的化学键: 8