3,5-dimethyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-1,2-oxazole-4-carboxamide

• ChemBase编号: 763217
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c1(C(=O)NCC2CN(c3ccccc3)CC2)c(onc1C)C
• Canonical SMILES: O=C(c1c(C)noc1C)NCC1CCN(C1)c1ccccc1
• InChI: InChI=1S/C17H21N3O2/c1-12-16(13(2)22-19-12)17(21)18-10-14-8-9-20(11-14)15-6-4-3-5-7-15/h3-7,14H,8-11H2,1-2H3,(H,18,21)
• InChIKey: ULKBWXKXOXCARG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-1,2-oxazole-4-carboxamide
• IUPAC传统名: 3,5-dimethyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-1,2-oxazole-4-carboxamide
• 别名: 3,5-dimethyl-N-[(1-phenyl-3-pyrrolidinyl)methyl]-4-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 13.33999
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5668172
• LogD (pH = 7.4): 1.7162726
• Log P: 1.7185543
• 摩尔折射率: 87.2841 cm^3
• 极化性: 31.897976 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.74
• LOG S: -5.01
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 4