(2S)-2-amino-3-(1H-imidazol-4-yl)-N-methyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}propanamide

• ChemBase编号: 397667
• 分子式: C16H18N6O2
• 平均质量: 326.35312
• 单一同位素质量: 326.14912385
• SMILES: n1c(cc(o1)CN(C(=O)[C@H](Cc1nc[nH]c1)N)C)c1cnccc1
• Canonical SMILES: O=C([C@H](Cc1c[nH]cn1)N)N(Cc1onc(c1)c1cccnc1)C
• InChI: InChI=1S/C16H18N6O2/c1-22(16(23)14(17)5-12-8-19-10-20-12)9-13-6-15(21-24-13)11-3-2-4-18-7-11/h2-4,6-8,10,14H,5,9,17H2,1H3,(H,19,20)/t14-/m0/s1
• InChIKey: UNNAGMHHEGLARL-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-3-(1H-imidazol-4-yl)-N-methyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}propanamide
• IUPAC传统名: (2S)-2-amino-3-(1H-imidazol-4-yl)-N-methyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}propanamide
• 别名: N-methyl-N-{[3-(3-pyridinyl)-5-isoxazolyl]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): -3.247525
• LogD (pH = 7.4): -1.1241008
• Log P: -0.54619914
• 摩尔折射率: 87.6483 cm^3
• 极化性: 34.719704 Å^3
• 极化表面积: 113.93 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: 6
• 质子供体: 2
• Log P: -1.64
• LOG S: -1.48
• 极化表面积: 113.93 Å^2
• 可自由旋转的化学键: 6