N-[2-(4-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-5-propyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 579420
• 分子式: C19H24FN3O2
• 平均质量: 345.4111632
• 单一同位素质量: 345.18525524
• SMILES: c1(noc(c1)CCC)C(=O)NCC(N1CCCC1)c1ccc(cc1)F
• Canonical SMILES: CCCc1onc(c1)C(=O)NCC(c1ccc(cc1)F)N1CCCC1
• InChI: InChI=1S/C19H24FN3O2/c1-2-5-16-12-17(22-25-16)19(24)21-13-18(23-10-3-4-11-23)14-6-8-15(20)9-7-14/h6-9,12,18H,2-5,10-11,13H2,1H3,(H,21,24)
• InChIKey: OFHYYDWLWNGLEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-5-propyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[2-(4-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-5-propyl-1,2-oxazole-3-carboxamide
• 别名: N-[2-(4-fluorophenyl)-2-(1-pyrrolidinyl)ethyl]-5-propyl-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.391232
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3951327
• LogD (pH = 7.4): 3.001303
• Log P: 3.3159945
• 摩尔折射率: 95.4371 cm^3
• 极化性: 35.721527 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 7
• 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: -3.38
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 7