5-(2,5-dimethylphenoxymethyl)-N-[2-(1H-indol-1-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 436933
• 分子式: C23H23N3O3
• 平均质量: 389.44702
• 单一同位素质量: 389.17394161
• SMILES: c1(noc(c1)COc1c(ccc(c1)C)C)C(=O)NCCn1ccc2c1cccc2
• Canonical SMILES: Cc1ccc(c(c1)OCc1onc(c1)C(=O)NCCn1ccc2c1cccc2)C
• InChI: InChI=1S/C23H23N3O3/c1-16-7-8-17(2)22(13-16)28-15-19-14-20(25-29-19)23(27)24-10-12-26-11-9-18-5-3-4-6-21(18)26/h3-9,11,13-14H,10,12,15H2,1-2H3,(H,24,27)
• InChIKey: GOGDLVRYMNWECQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.161568
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.4357624
• LogD (pH = 7.4): 4.4357557
• Log P: 4.4357624
• 摩尔折射率: 112.211 cm^3
• 极化性: 43.269245 Å^3
• 极化表面积: 69.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.9
• LOG S: -7.29
• 极化表面积: 69.29 Å^2
• 可自由旋转的化学键: 7