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

• ChemBase编号: 451423
• 分子式: C23H26N2O5
• 平均质量: 410.46294
• 单一同位素质量: 410.18417194
• SMILES: c1(noc(c1)COc1cc(c(cc1)C)C)C(=O)NCCc1c(c(OC)ccc1)OC
• Canonical SMILES: COc1cccc(c1OC)CCNC(=O)c1noc(c1)COc1ccc(c(c1)C)C
• InChI: InChI=1S/C23H26N2O5/c1-15-8-9-18(12-16(15)2)29-14-19-13-20(25-30-19)23(26)24-11-10-17-6-5-7-21(27-3)22(17)28-4/h5-9,12-13H,10-11,14H2,1-4H3,(H,24,26)
• InChIKey: XBVGIOCHNXJRSG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.176524
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.0093956
• LogD (pH = 7.4): 4.009389
• Log P: 4.0093956
• 摩尔折射率: 114.4328 cm^3
• 极化性: 43.12227 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: 4.04
• LOG S: -6.07
• 极化表面积: 82.82 Å^2
• 可自由旋转的化学键: 7