5-(4-chloro-3,5-dimethylphenoxymethyl)-N-[(2,3-dimethoxyphenyl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 325515
• 分子式: C22H23ClN2O5
• 平均质量: 430.88142
• 单一同位素质量: 430.12954953
• SMILES: c1(noc(c1)COc1cc(c(c(c1)C)Cl)C)C(=O)NCc1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(cccc1OC)CNC(=O)c1noc(c1)COc1cc(C)c(c(c1)C)Cl
• InChI: InChI=1S/C22H23ClN2O5/c1-13-8-16(9-14(2)20(13)23)29-12-17-10-18(25-30-17)22(26)24-11-15-6-5-7-19(27-3)21(15)28-4/h5-10H,11-12H2,1-4H3,(H,24,26)
• InChIKey: FBCVPQGAOOIBSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-chloro-3,5-dimethylphenoxymethyl)-N-[(2,3-dimethoxyphenyl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(4-chloro-3,5-dimethylphenoxymethyl)-N-[(2,3-dimethoxyphenyl)methyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-(2,3-dimethoxybenzyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.091337
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.324779
• LogD (pH = 7.4): 4.324771
• Log P: 4.324779
• 摩尔折射率: 114.4826 cm^3
• 极化性: 43.18245 Å^3
• 极化表面积: 82.82 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: 4.81
• LOG S: -5.96
• 极化表面积: 82.82 Å^2
• 可自由旋转的化学键: 6