5-(4-chloro-2-methoxyphenoxymethyl)-N-(1-methoxybutan-2-yl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 641915
• 分子式: C17H21ClN2O5
• 平均质量: 368.81204
• 单一同位素质量: 368.11389946
• SMILES: c1(noc(c1)COc1c(cc(cc1)Cl)OC)C(=O)NC(COC)CC
• Canonical SMILES: COCC(NC(=O)c1noc(c1)COc1ccc(cc1OC)Cl)CC
• InChI: InChI=1S/C17H21ClN2O5/c1-4-12(9-22-2)19-17(21)14-8-13(25-20-14)10-24-15-6-5-11(18)7-16(15)23-3/h5-8,12H,4,9-10H2,1-3H3,(H,19,21)
• InChIKey: YTEVFFPUXBBPIH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.275189
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6232562
• LogD (pH = 7.4): 2.623251
• Log P: 2.6232562
• 摩尔折射率: 93.3107 cm^3
• 极化性: 35.667484 Å^3
• 极化表面积: 82.82 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.76
• LOG S: -4.0
• 极化表面积: 82.82 Å^2
• 可自由旋转的化学键: 6