N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]-3-phenyl-1,2-oxazole-5-carboxamide

• ChemBase编号: 821896
• 分子式: C22H21N3O3
• 平均质量: 375.42044
• 单一同位素质量: 375.15829155
• SMILES: c1(cc(no1)c1ccccc1)C(=O)NC1CC(=O)N(C1)CCc1ccccc1
• Canonical SMILES: O=C(c1onc(c1)c1ccccc1)NC1CN(C(=O)C1)CCc1ccccc1
• InChI: InChI=1S/C22H21N3O3/c26-21-13-18(15-25(21)12-11-16-7-3-1-4-8-16)23-22(27)20-14-19(24-28-20)17-9-5-2-6-10-17/h1-10,14,18H,11-13,15H2,(H,23,27)
• InChIKey: VMVZHUCKXLZOBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]-3-phenyl-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]-3-phenyl-1,2-oxazole-5-carboxamide
• 别名: N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]-3-phenylisoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.881606
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6219661
• LogD (pH = 7.4): 2.6219537
• Log P: 2.6219664
• 摩尔折射率: 105.5852 cm^3
• 极化性: 41.22741 Å^3
• 极化表面积: 75.44 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: 1
• Log P: 1.54
• LOG S: -3.25
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 6