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

• ChemBase编号: 541704
• 分子式: C19H23FN2O2
• 平均质量: 330.3965232
• 单一同位素质量: 330.17435621
• SMILES: c1(noc(c1)C(C)C)C(=O)N[C@@H]1[C@H](Cc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)C[C@@H]1CCC[C@@H]1NC(=O)c1noc(c1)C(C)C
• InChI: InChI=1S/C19H23FN2O2/c1-12(2)18-11-17(22-24-18)19(23)21-16-5-3-4-14(16)10-13-6-8-15(20)9-7-13/h6-9,11-12,14,16H,3-5,10H2,1-2H3,(H,21,23)/t14-,16-/m0/s1
• InChIKey: IVBOSYNLGKZZGO-HOCLYGCPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.516529
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.3257637
• LogD (pH = 7.4): 4.325761
• Log P: 4.3257637
• 摩尔折射率: 91.0456 cm^3
• 极化性: 34.19446 Å^3
• 极化表面积: 55.13 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: 3
• 质子供体: 1
• Log P: 3.59
• LOG S: -4.67
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 5