5-(4-chloro-2-methoxyphenoxymethyl)-N-[(1R)-1-(3-methoxyphenyl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 341848
• 分子式: C21H21ClN2O5
• 平均质量: 416.85484
• 单一同位素质量: 416.11389946
• SMILES: c1(noc(c1)COc1c(cc(cc1)Cl)OC)C(=O)N[C@@H](c1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)[C@H](NC(=O)c1noc(c1)COc1ccc(cc1OC)Cl)C
• InChI: InChI=1S/C21H21ClN2O5/c1-13(14-5-4-6-16(9-14)26-2)23-21(25)18-11-17(29-24-18)12-28-19-8-7-15(22)10-20(19)27-3/h4-11,13H,12H2,1-3H3,(H,23,25)/t13-/m1/s1
• InChIKey: FSVNKHMDUTYEBR-CYBMUJFWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.267242
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7145112
• LogD (pH = 7.4): 3.714506
• Log P: 3.7145112
• 摩尔折射率: 108.819 cm^3
• 极化性: 41.50272 Å^3
• 极化表面积: 82.82 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: 6
• 质子供体: 1
• Log P: 4.05
• LOG S: -5.59
• 极化表面积: 82.82 Å^2
• 可自由旋转的化学键: 6