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

• ChemBase编号: 712369
• 分子式: C20H26FN3O2
• 平均质量: 359.4377432
• 单一同位素质量: 359.20090531
• SMILES: c1(cc(no1)CC(C)C)C(=O)NCC(c1c(F)cccc1)N1CCCC1
• Canonical SMILES: CC(Cc1noc(c1)C(=O)NCC(c1ccccc1F)N1CCCC1)C
• InChI: InChI=1S/C20H26FN3O2/c1-14(2)11-15-12-19(26-23-15)20(25)22-13-18(24-9-5-6-10-24)16-7-3-4-8-17(16)21/h3-4,7-8,12,14,18H,5-6,9-11,13H2,1-2H3,(H,22,25)
• InChIKey: WUHAOJIXGAOTNX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.442375
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6261896
• LogD (pH = 7.4): 3.0651708
• Log P: 3.2469866
• 摩尔折射率: 99.7799 cm^3
• 极化性: 37.553802 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: 2.09
• LOG S: -3.61
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 7