methyl 4-({[5-(2-chloro-4-methoxyphenoxymethyl)-1,2-oxazol-3-yl]formamido}methyl)benzoate

• ChemBase编号: 361047
• 分子式: C21H19ClN2O6
• 平均质量: 430.83836
• 单一同位素质量: 430.09316402
• SMILES: c1(noc(c1)COc1c(cc(cc1)OC)Cl)C(=O)NCc1ccc(C(=O)OC)cc1
• Canonical SMILES: COc1ccc(c(c1)Cl)OCc1onc(c1)C(=O)NCc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C21H19ClN2O6/c1-27-15-7-8-19(17(22)9-15)29-12-16-10-18(24-30-16)20(25)23-11-13-3-5-14(6-4-13)21(26)28-2/h3-10H,11-12H2,1-2H3,(H,23,25)
• InChIKey: FKLDDZJFQXIDQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({[5-(2-chloro-4-methoxyphenoxymethyl)-1,2-oxazol-3-yl]formamido}methyl)benzoate
• IUPAC传统名: methyl 4-({[5-(2-chloro-4-methoxyphenoxymethyl)-1,2-oxazol-3-yl]formamido}methyl)benzoate
• 别名: methyl 4-{[({5-[(2-chloro-4-methoxyphenoxy)methyl]-3-isoxazolyl}carbonyl)amino]methyl}benzoate

理论计算性质

JChem

• Acid pKa: 12.112957
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4590843
• LogD (pH = 7.4): 3.459077
• Log P: 3.4590843
• 摩尔折射率: 109.9623 cm^3
• 极化性: 41.637627 Å^3
• 极化表面积: 99.89 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: 7
• 质子供体: 1
• Log P: 3.91
• LOG S: -6.05
• 极化表面积: 99.89 Å^2
• 可自由旋转的化学键: 7