2-(2-phenyl-1H-imidazol-1-yl)-1-{2-[5-(propan-2-yl)-1,2-oxazol-3-yl]pyrrolidin-1-yl}ethan-1-one

• ChemBase编号: 625123
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(noc(c1)C(C)C)C1N(C(=O)Cn2c(ncc2)c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1noc(c1)C(C)C)Cn1ccnc1c1ccccc1
• InChI: InChI=1S/C21H24N4O2/c1-15(2)19-13-17(23-27-19)18-9-6-11-25(18)20(26)14-24-12-10-22-21(24)16-7-4-3-5-8-16/h3-5,7-8,10,12-13,15,18H,6,9,11,14H2,1-2H3
• InChIKey: UMDAGXXPXFFHHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-phenyl-1H-imidazol-1-yl)-1-{2-[5-(propan-2-yl)-1,2-oxazol-3-yl]pyrrolidin-1-yl}ethan-1-one
• IUPAC传统名: 1-[2-(5-isopropyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]-2-(2-phenylimidazol-1-yl)ethanone
• 别名: 5-isopropyl-3-{1-[(2-phenyl-1H-imidazol-1-yl)acetyl]-2-pyrrolidinyl}isoxazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5345588
• LogD (pH = 7.4): 3.0782318
• Log P: 3.0969157
• 摩尔折射率: 113.6753 cm^3
• 极化性: 39.952744 Å^3
• 极化表面积: 64.16 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: 4
• 质子供体: 0
• Log P: 2.41
• LOG S: -3.92
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 5