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

• ChemBase编号: 655558
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c1(c2n(ccn2)CCCN2C(=O)CCC2)cc(no1)c1ccccc1
• Canonical SMILES: O=C1CCCN1CCCn1ccnc1c1onc(c1)c1ccccc1
• InChI: InChI=1S/C19H20N4O2/c24-18-8-4-10-22(18)11-5-12-23-13-9-20-19(23)17-14-16(21-25-17)15-6-2-1-3-7-15/h1-3,6-7,9,13-14H,4-5,8,10-12H2
• InChIKey: OWSRDGGMZCJYIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(3-phenyl-1,2-oxazol-5-yl)-1H-imidazol-1-yl]propyl}pyrrolidin-2-one
• IUPAC传统名: 1-{3-[2-(3-phenyl-1,2-oxazol-5-yl)imidazol-1-yl]propyl}pyrrolidin-2-one
• 别名: 1-{3-[2-(3-phenylisoxazol-5-yl)-1H-imidazol-1-yl]propyl}pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9103025
• LogD (pH = 7.4): 1.9527712
• Log P: 1.9533459
• 摩尔折射率: 105.1458 cm^3
• 极化性: 37.73745 Å^3
• 极化表面积: 64.16 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: 4
• 质子供体: 0
• Log P: 0.67
• LOG S: -2.23
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 6