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

• ChemBase编号: 782428
• 分子式: C19H24N2O4
• 平均质量: 344.40486
• 单一同位素质量: 344.17360726
• SMILES: c1(noc(c1)COc1cc(c(cc1)C)C)C(=O)N[C@@H]1CC[C@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)NC(=O)c1noc(c1)COc1ccc(c(c1)C)C
• InChI: InChI=1S/C19H24N2O4/c1-12-3-8-16(9-13(12)2)24-11-17-10-18(21-25-17)19(23)20-14-4-6-15(22)7-5-14/h3,8-10,14-15,22H,4-7,11H2,1-2H3,(H,20,23)/t14-,15-
• InChIKey: GUFPLEXZKCQZQN-SHTZXODSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.301301
• 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: 35.762768 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: 2.23
• LOG S: -4.89
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 5