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

• ChemBase编号: 728116
• 分子式: C22H23ClN2O4
• 平均质量: 414.88202
• 单一同位素质量: 414.13463491
• SMILES: c1(noc(c1)COc1c(cc(cc1)Cl)OC)C(=O)N(Cc1ccc(cc1)CC)C
• Canonical SMILES: COc1cc(Cl)ccc1OCc1onc(c1)C(=O)N(Cc1ccc(cc1)CC)C
• InChI: InChI=1S/C22H23ClN2O4/c1-4-15-5-7-16(8-6-15)13-25(2)22(26)19-12-18(29-24-19)14-28-20-10-9-17(23)11-21(20)27-3/h5-12H,4,13-14H2,1-3H3
• InChIKey: ZSLPBFXACIZCBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.6372733
• LogD (pH = 7.4): 4.6372733
• Log P: 4.6372733
• 摩尔折射率: 112.4759 cm^3
• 极化性: 42.553864 Å^3
• 极化表面积: 64.8 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: 5
• 质子供体: 0
• Log P: 4.53
• LOG S: -5.36
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 6