N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-methyl-1,3-oxazole-4-carboxamide

• ChemBase编号: 822421
• 分子式: C14H14N2O3
• 平均质量: 258.27256
• 单一同位素质量: 258.10044232
• SMILES: c1(C(=O)N[C@@H]2c3c(C[C@H]2O)cccc3)ncoc1C
• Canonical SMILES: O[C@@H]1Cc2c([C@H]1NC(=O)c1ncoc1C)cccc2
• InChI: InChI=1S/C14H14N2O3/c1-8-12(15-7-19-8)14(18)16-13-10-5-3-2-4-9(10)6-11(13)17/h2-5,7,11,13,17H,6H2,1H3,(H,16,18)/t11-,13-/m1/s1
• InChIKey: FAMFCRMOIKPJQJ-DGCLKSJQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-methyl-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-methyl-1,3-oxazole-4-carboxamide
• 别名: N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-methyl-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.028401
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.76865894
• LogD (pH = 7.4): 0.7686589
• Log P: 0.76865894
• 摩尔折射率: 69.0751 cm^3
• 极化性: 25.957655 Å^3
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.26
• LOG S: -2.62
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 2