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

• ChemBase编号: 423910
• 分子式: C18H22N2O5
• 平均质量: 346.37768
• 单一同位素质量: 346.15287181
• SMILES: c1(nc(oc1)COc1ccc(cc1)OC)C(=O)N[C@@H]1CC[C@H](CC1)O
• Canonical SMILES: COc1ccc(cc1)OCc1occ(n1)C(=O)N[C@@H]1CC[C@H](CC1)O
• InChI: InChI=1S/C18H22N2O5/c1-23-14-6-8-15(9-7-14)24-11-17-20-16(10-25-17)18(22)19-12-2-4-13(21)5-3-12/h6-10,12-13,21H,2-5,11H2,1H3,(H,19,22)/t12-,13-
• InChIKey: RTNYXPSIZAILNA-JOCQHMNTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.336297
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2701529
• LogD (pH = 7.4): 1.2701485
• Log P: 1.2701529
• 摩尔折射率: 89.9202 cm^3
• 极化性: 34.784245 Å^3
• 极化表面积: 93.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.35
• LOG S: -3.52
• 极化表面积: 93.82 Å^2
• 可自由旋转的化学键: 5