5-phenyl-N-{[1-(propan-2-yl)pyrrolidin-3-yl]methyl}-1,2-oxazole-3-carboxamide

• ChemBase编号: 536661
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c1(noc(c1)c1ccccc1)C(=O)NCC1CN(CC1)C(C)C
• Canonical SMILES: CC(N1CCC(C1)CNC(=O)c1noc(c1)c1ccccc1)C
• InChI: InChI=1S/C18H23N3O2/c1-13(2)21-9-8-14(12-21)11-19-18(22)16-10-17(23-20-16)15-6-4-3-5-7-15/h3-7,10,13-14H,8-9,11-12H2,1-2H3,(H,19,22)
• InChIKey: NUWWXBYDZHERKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-phenyl-N-{[1-(propan-2-yl)pyrrolidin-3-yl]methyl}-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(1-isopropylpyrrolidin-3-yl)methyl]-5-phenyl-1,2-oxazole-3-carboxamide
• 别名: N-[(1-isopropylpyrrolidin-3-yl)methyl]-5-phenylisoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.746903
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1466051
• LogD (pH = 7.4): 0.18285029
• Log P: 2.2229624
• 摩尔折射率: 90.8535 cm^3
• 极化性: 35.643185 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: 1.94
• LOG S: -3.14
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5