2-(1,2-benzoxazol-3-yl)-N-[(5-oxo-1-phenylpyrrolidin-3-yl)methyl]acetamide

• ChemBase编号: 760039
• 分子式: C20H19N3O3
• 平均质量: 349.38316
• 单一同位素质量: 349.14264148
• SMILES: N1(C(=O)CC(C1)CNC(=O)Cc1noc2c1cccc2)c1ccccc1
• Canonical SMILES: O=C(Cc1noc2c1cccc2)NCC1CN(C(=O)C1)c1ccccc1
• InChI: InChI=1S/C20H19N3O3/c24-19(11-17-16-8-4-5-9-18(16)26-22-17)21-12-14-10-20(25)23(13-14)15-6-2-1-3-7-15/h1-9,14H,10-13H2,(H,21,24)
• InChIKey: UNAZETJYWPAJBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,2-benzoxazol-3-yl)-N-[(5-oxo-1-phenylpyrrolidin-3-yl)methyl]acetamide
• IUPAC传统名: 2-(1,2-benzoxazol-3-yl)-N-[(5-oxo-1-phenylpyrrolidin-3-yl)methyl]acetamide
• 别名: 2-(1,2-benzisoxazol-3-yl)-N-[(5-oxo-1-phenylpyrrolidin-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.2777815
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5874543
• LogD (pH = 7.4): 1.5874544
• Log P: 1.5874544
• 摩尔折射率: 96.4546 cm^3
• 极化性: 37.990433 Å^3
• 极化表面积: 75.44 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: 1.14
• LOG S: -2.72
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 5