5-(4-chloro-2-methoxyphenoxymethyl)-N-[(1-hydroxycyclohexyl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 404305
• 分子式: C19H23ClN2O5
• 平均质量: 394.84932
• 单一同位素质量: 394.12954953
• SMILES: c1(noc(c1)COc1c(cc(cc1)Cl)OC)C(=O)NCC1(O)CCCCC1
• Canonical SMILES: COc1cc(Cl)ccc1OCc1onc(c1)C(=O)NCC1(O)CCCCC1
• InChI: InChI=1S/C19H23ClN2O5/c1-25-17-9-13(20)5-6-16(17)26-11-14-10-15(22-27-14)18(23)21-12-19(24)7-3-2-4-8-19/h5-6,9-10,24H,2-4,7-8,11-12H2,1H3,(H,21,23)
• InChIKey: TZAPVSIIZSJBIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-chloro-2-methoxyphenoxymethyl)-N-[(1-hydroxycyclohexyl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(4-chloro-2-methoxyphenoxymethyl)-N-[(1-hydroxycyclohexyl)methyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(4-chloro-2-methoxyphenoxy)methyl]-N-[(1-hydroxycyclohexyl)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.143952
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.7640715
• LogD (pH = 7.4): 2.7640646
• Log P: 2.7640715
• 摩尔折射率: 100.5205 cm^3
• 极化性: 38.541363 Å^3
• 极化表面积: 93.82 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.32
• LOG S: -5.26
• 极化表面积: 93.82 Å^2
• 可自由旋转的化学键: 6