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

• ChemBase编号: 705365
• 分子式: C16H18N2O3
• 平均质量: 286.32572
• 单一同位素质量: 286.13174245
• SMILES: c1(C(=O)N[C@@H]2c3c(C[C@@H]2O)cccc3)c(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)N[C@H]1[C@@H](O)Cc2c1cccc2)C
• InChI: InChI=1S/C16H18N2O3/c1-3-13-17-9(2)15(21-13)16(20)18-14-11-7-5-4-6-10(11)8-12(14)19/h4-7,12,14,19H,3,8H2,1-2H3,(H,18,20)/t12-,14+/m0/s1
• InChIKey: SJGGQDAUYDKVLR-GXTWGEPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.832471
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0582185
• LogD (pH = 7.4): 1.0582191
• Log P: 1.0582192
• 摩尔折射率: 77.834 cm^3
• 极化性: 29.549154 Å^3
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.25
• LOG S: -2.35
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 3