3-{[1-(5-phenyl-1,2-oxazole-3-carbonyl)pyrrolidin-3-yl]methyl}benzamide

• ChemBase编号: 613408
• 分子式: C22H21N3O3
• 平均质量: 375.42044
• 单一同位素质量: 375.15829155
• SMILES: c1(noc(c1)c1ccccc1)C(=O)N1CC(Cc2cc(C(=O)N)ccc2)CC1
• Canonical SMILES: O=C(c1noc(c1)c1ccccc1)N1CCC(C1)Cc1cccc(c1)C(=O)N
• InChI: InChI=1S/C22H21N3O3/c23-21(26)18-8-4-5-15(12-18)11-16-9-10-25(14-16)22(27)19-13-20(28-24-19)17-6-2-1-3-7-17/h1-8,12-13,16H,9-11,14H2,(H2,23,26)
• InChIKey: OAZPQYLLQJIGIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(5-phenyl-1,2-oxazole-3-carbonyl)pyrrolidin-3-yl]methyl}benzamide
• IUPAC传统名: 3-{[1-(5-phenyl-1,2-oxazole-3-carbonyl)pyrrolidin-3-yl]methyl}benzamide
• 别名: 3-({1-[(5-phenylisoxazol-3-yl)carbonyl]pyrrolidin-3-yl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.491277
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7886431
• LogD (pH = 7.4): 2.7886436
• Log P: 2.7886436
• 摩尔折射率: 106.8005 cm^3
• 极化性: 41.010178 Å^3
• 极化表面积: 89.43 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: 1
• Log P: 1.2
• LOG S: -2.96
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 5