5-(2,6-dimethylphenoxymethyl)-N-[(1r,4r)-4-hydroxycyclohexyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 855807
• 分子式: C19H24N2O4
• 平均质量: 344.40486
• 单一同位素质量: 344.17360726
• SMILES: c1(noc(c1)COc1c(cccc1C)C)C(=O)N[C@@H]1CC[C@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)NC(=O)c1noc(c1)COc1c(C)cccc1C
• InChI: InChI=1S/C19H24N2O4/c1-12-4-3-5-13(2)18(12)24-11-16-10-17(21-25-16)19(23)20-14-6-8-15(22)9-7-14/h3-5,10,14-15,22H,6-9,11H2,1-2H3,(H,20,23)/t14-,15-
• InChIKey: HAVFTSCVVGKUEB-SHTZXODSSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,6-dimethylphenoxymethyl)-N-[(1r,4r)-4-hydroxycyclohexyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2,6-dimethylphenoxymethyl)-N-[(1r,4r)-4-hydroxycyclohexyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(2,6-dimethylphenoxy)methyl]-N-(trans-4-hydroxycyclohexyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.3013
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7241557
• LogD (pH = 7.4): 2.724151
• Log P: 2.7241557
• 摩尔折射率: 94.8225 cm^3
• 极化性: 35.76511 Å^3
• 极化表面积: 84.59 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: 5
• 质子供体: 2
• Log P: 2.28
• LOG S: -4.9
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 5