2-(2-{1-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]piperidin-4-yl}-1H-imidazol-1-yl)acetamide

• ChemBase编号: 459049
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: c1(C(=O)N2CCC(c3n(CC(=O)N)ccn3)CC2)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)N1CCC(CC1)c1nccn1CC(=O)N)C
• InChI: InChI=1S/C18H25N5O3/c1-12(2)9-14-10-15(26-21-14)18(25)22-6-3-13(4-7-22)17-20-5-8-23(17)11-16(19)24/h5,8,10,12-13H,3-4,6-7,9,11H2,1-2H3,(H2,19,24)
• InChIKey: QGYGDHVWAMAOAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{1-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]piperidin-4-yl}-1H-imidazol-1-yl)acetamide
• IUPAC传统名: 2-(2-{1-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]piperidin-4-yl}imidazol-1-yl)acetamide
• 别名: 2-(2-{1-[(3-isobutyl-5-isoxazolyl)carbonyl]-4-piperidinyl}-1H-imidazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.39774
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.35530275
• LogD (pH = 7.4): 0.26217246
• Log P: 0.2882922
• 摩尔折射率: 96.6125 cm^3
• 极化性: 36.289803 Å^3
• 极化表面积: 107.25 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: -1.2
• LOG S: -2.11
• 极化表面积: 107.25 Å^2
• 可自由旋转的化学键: 6