N-[(3-chlorophenyl)methyl]-2-(3-methoxyphenoxymethyl)-N-methyl-1,3-oxazole-4-carboxamide

• ChemBase编号: 439047
• 分子式: C20H19ClN2O4
• 平均质量: 386.82886
• 单一同位素质量: 386.10333478
• SMILES: c1(nc(oc1)COc1cc(OC)ccc1)C(=O)N(Cc1cc(Cl)ccc1)C
• Canonical SMILES: COc1cccc(c1)OCc1occ(n1)C(=O)N(Cc1cccc(c1)Cl)C
• InChI: InChI=1S/C20H19ClN2O4/c1-23(11-14-5-3-6-15(21)9-14)20(24)18-12-27-19(22-18)13-26-17-8-4-7-16(10-17)25-2/h3-10,12H,11,13H2,1-2H3
• InChIKey: PGXNSLYDQOWRGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4097948
• LogD (pH = 7.4): 3.4097948
• Log P: 3.4097948
• 摩尔折射率: 101.5506 cm^3
• 极化性: 38.956894 Å^3
• 极化表面积: 64.8 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: 5
• 质子供体: 0
• Log P: 3.36
• LOG S: -3.66
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 6