N-[(2-chlorophenyl)methyl]-5-(2-methoxy-4-methylphenoxymethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 715898
• 分子式: C20H19ClN2O4
• 平均质量: 386.82886
• 单一同位素质量: 386.10333478
• SMILES: c1(noc(c1)COc1c(cc(cc1)C)OC)C(=O)NCc1c(Cl)cccc1
• Canonical SMILES: COc1cc(C)ccc1OCc1onc(c1)C(=O)NCc1ccccc1Cl
• InChI: InChI=1S/C20H19ClN2O4/c1-13-7-8-18(19(9-13)25-2)26-12-15-10-17(23-27-15)20(24)22-11-14-5-3-4-6-16(14)21/h3-10H,11-12H2,1-2H3,(H,22,24)
• InChIKey: OODWFLIQXZNFDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chlorophenyl)methyl]-5-(2-methoxy-4-methylphenoxymethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(2-chlorophenyl)methyl]-5-(2-methoxy-4-methylphenoxymethyl)-1,2-oxazole-3-carboxamide
• 别名: N-(2-chlorobenzyl)-5-[(2-methoxy-4-methylphenoxy)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.09911
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9690287
• LogD (pH = 7.4): 3.969021
• Log P: 3.9690287
• 摩尔折射率: 102.9782 cm^3
• 极化性: 38.891636 Å^3
• 极化表面积: 73.59 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: 1
• Log P: 4.25
• LOG S: -5.68
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 6