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

• ChemBase编号: 445142
• 分子式: C22H22N2O5
• 平均质量: 394.42048
• 单一同位素质量: 394.15287181
• SMILES: c1(noc(c1)COc1cc(c(cc1)C)C)C(=O)NCc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CNC(=O)c1noc(c1)COc1ccc(c(c1)C)C
• InChI: InChI=1S/C22H22N2O5/c1-14-4-9-18(10-15(14)2)28-13-19-11-20(24-29-19)21(25)23-12-16-5-7-17(8-6-16)22(26)27-3/h4-11H,12-13H2,1-3H3,(H,23,25)
• InChIKey: FILJPHSKHGAEQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.11296
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.0395536
• LogD (pH = 7.4): 4.0395465
• Log P: 4.0395536
• 摩尔折射率: 108.7767 cm^3
• 极化性: 40.671223 Å^3
• 极化表面积: 90.66 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: 6
• 质子供体: 1
• Log P: 4.22
• LOG S: -6.25
• 极化表面积: 90.66 Å^2
• 可自由旋转的化学键: 7