N-({1-[(3-fluoro-2,4-dimethylphenyl)methyl]pyrrolidin-3-yl}methyl)-1,3-oxazole-5-carboxamide

• ChemBase编号: 678116
• 分子式: C18H22FN3O2
• 平均质量: 331.3845832
• 单一同位素质量: 331.16960518
• SMILES: c1(C(=O)NCC2CN(Cc3c(c(c(cc3)C)F)C)CC2)ocnc1
• Canonical SMILES: O=C(c1cnco1)NCC1CCN(C1)Cc1ccc(c(c1C)F)C
• InChI: InChI=1S/C18H22FN3O2/c1-12-3-4-15(13(2)17(12)19)10-22-6-5-14(9-22)7-21-18(23)16-8-20-11-24-16/h3-4,8,11,14H,5-7,9-10H2,1-2H3,(H,21,23)
• InChIKey: XSLAIMWNCJESRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3-fluoro-2,4-dimethylphenyl)methyl]pyrrolidin-3-yl}methyl)-1,3-oxazole-5-carboxamide
• IUPAC传统名: N-({1-[(3-fluoro-2,4-dimethylphenyl)methyl]pyrrolidin-3-yl}methyl)-1,3-oxazole-5-carboxamide
• 别名: N-{[1-(3-fluoro-2,4-dimethylbenzyl)pyrrolidin-3-yl]methyl}-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.487552
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.97982204
• LogD (pH = 7.4): 0.7729577
• Log P: 1.8878675
• 摩尔折射率: 91.1007 cm^3
• 极化性: 33.813282 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: 1.6
• LOG S: -2.98
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5