5-phenyl-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 775397
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: c1(noc(c1)c1ccccc1)C(=O)NCCN1CC(CC1)c1ccccc1
• Canonical SMILES: O=C(c1noc(c1)c1ccccc1)NCCN1CCC(C1)c1ccccc1
• InChI: InChI=1S/C22H23N3O2/c26-22(20-15-21(27-24-20)18-9-5-2-6-10-18)23-12-14-25-13-11-19(16-25)17-7-3-1-4-8-17/h1-10,15,19H,11-14,16H2,(H,23,26)
• InChIKey: VMBOHNMBVPBGKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-phenyl-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-phenyl-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: 5-phenyl-N-[2-(3-phenyl-1-pyrrolidinyl)ethyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.734843
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7230596
• LogD (pH = 7.4): 2.4953492
• Log P: 3.2884033
• 摩尔折射率: 106.2435 cm^3
• 极化性: 41.49113 Å^3
• 极化表面积: 58.37 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: 2.28
• LOG S: -3.78
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6