2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 423130
• 分子式: C18H22N2O6
• 平均质量: 362.37708
• 单一同位素质量: 362.14778643
• SMILES: c1(nc(oc1)COc1cc2c(OCO2)cc1)C(=O)N[C@@H](CC(C)C)CO
• Canonical SMILES: OC[C@@H](NC(=O)c1coc(n1)COc1ccc2c(c1)OCO2)CC(C)C
• InChI: InChI=1S/C18H22N2O6/c1-11(2)5-12(7-21)19-18(22)14-8-24-17(20-14)9-23-13-3-4-15-16(6-13)26-10-25-15/h3-4,6,8,11-12,21H,5,7,9-10H2,1-2H3,(H,19,22)/t12-/m0/s1
• InChIKey: ZNSJBWRQMXNEJC-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-1,3-oxazole-4-carboxamide
• 别名: 2-[(1,3-benzodioxol-5-yloxy)methyl]-N-[(1S)-1-(hydroxymethyl)-3-methylbutyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.307293
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.6190888
• LogD (pH = 7.4): 1.6190841
• Log P: 1.6190888
• 摩尔折射率: 90.9249 cm^3
• 极化性: 35.502754 Å^3
• 极化表面积: 103.05 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.19
• LOG S: -2.86
• 极化表面积: 103.05 Å^2
• 可自由旋转的化学键: 8