N-[(1S,2S)-2-[(4-fluorophenyl)methyl]cyclopentyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 385707
• 分子式: C20H25FN2O2
• 平均质量: 344.4231032
• 单一同位素质量: 344.19000627
• SMILES: c1(C(=O)N[C@@H]2[C@H](Cc3ccc(F)cc3)CCC2)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)N[C@H]1CCC[C@H]1Cc1ccc(cc1)F)C
• InChI: InChI=1S/C20H25FN2O2/c1-13(2)10-17-12-19(25-23-17)20(24)22-18-5-3-4-15(18)11-14-6-8-16(21)9-7-14/h6-9,12-13,15,18H,3-5,10-11H2,1-2H3,(H,22,24)/t15-,18-/m0/s1
• InChIKey: UIGJAHMEYNNFEO-YJBOKZPZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2S)-2-[(4-fluorophenyl)methyl]cyclopentyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-[(1S,2S)-2-[(4-fluorophenyl)methyl]cyclopentyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• 别名: N-[(1S*,2S*)-2-(4-fluorobenzyl)cyclopentyl]-3-isobutyl-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.587276
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.3363504
• LogD (pH = 7.4): 4.3363266
• Log P: 4.336352
• 摩尔折射率: 95.5178 cm^3
• 极化性: 36.02738 Å^3
• 极化表面积: 55.13 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: 3.92
• LOG S: -5.06
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 6