N-[(1-ethylpyrrolidin-2-yl)methyl]-5-phenyl-1,2-oxazole-4-carboxamide

• ChemBase编号: 844139
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c1(c(onc1)c1ccccc1)C(=O)NCC1N(CCC1)CC
• Canonical SMILES: CCN1CCCC1CNC(=O)c1cnoc1c1ccccc1
• InChI: InChI=1S/C17H21N3O2/c1-2-20-10-6-9-14(20)11-18-17(21)15-12-19-22-16(15)13-7-4-3-5-8-13/h3-5,7-8,12,14H,2,6,9-11H2,1H3,(H,18,21)
• InChIKey: VDXCNTMALPYFDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethylpyrrolidin-2-yl)methyl]-5-phenyl-1,2-oxazole-4-carboxamide
• IUPAC传统名: N-[(1-ethylpyrrolidin-2-yl)methyl]-5-phenyl-1,2-oxazole-4-carboxamide
• 别名: N-[(1-ethylpyrrolidin-2-yl)methyl]-5-phenylisoxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.843818
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0764678
• LogD (pH = 7.4): 0.67005336
• Log P: 1.8203511
• 摩尔折射率: 86.4677 cm^3
• 极化性: 33.7981 Å^3
• 极化表面积: 58.37 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: 1.32
• LOG S: -2.51
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5