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

• ChemBase编号: 667547
• 分子式: C19H24FN3O2
• 平均质量: 345.4111632
• 单一同位素质量: 345.18525524
• SMILES: c1(cc(no1)CC(C)C)C(=O)NCC1CN(c2c(F)cccc2)CC1
• Canonical SMILES: CC(Cc1noc(c1)C(=O)NCC1CCN(C1)c1ccccc1F)C
• InChI: InChI=1S/C19H24FN3O2/c1-13(2)9-15-10-18(25-22-15)19(24)21-11-14-7-8-23(12-14)17-6-4-3-5-16(17)20/h3-6,10,13-14H,7-9,11-12H2,1-2H3,(H,21,24)
• InChIKey: SBAYIKGJBJAIHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-fluorophenyl)pyrrolidin-3-yl]methyl}-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-{[1-(2-fluorophenyl)pyrrolidin-3-yl]methyl}-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• 别名: N-{[1-(2-fluorophenyl)-3-pyrrolidinyl]methyl}-3-isobutyl-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.456859
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.013797
• LogD (pH = 7.4): 3.0137856
• Log P: 3.0138195
• 摩尔折射率: 96.0048 cm^3
• 极化性: 35.350513 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: 3
• 质子供体: 1
• Log P: 2.67
• LOG S: -4.0
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6