5-(3,4-dimethylphenoxymethyl)-N-(1H-indol-2-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 576120
• 分子式: C22H21N3O3
• 平均质量: 375.42044
• 单一同位素质量: 375.15829155
• SMILES: c1(noc(c1)COc1cc(c(cc1)C)C)C(=O)NCc1[nH]c2c(c1)cccc2
• Canonical SMILES: O=C(c1noc(c1)COc1ccc(c(c1)C)C)NCc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C22H21N3O3/c1-14-7-8-18(9-15(14)2)27-13-19-11-21(25-28-19)22(26)23-12-17-10-16-5-3-4-6-20(16)24-17/h3-11,24H,12-13H2,1-2H3,(H,23,26)
• InChIKey: VVKSRSBDTGLGSK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.224251
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.0548396
• LogD (pH = 7.4): 4.054834
• Log P: 4.05484
• 摩尔折射率: 107.7154 cm^3
• 极化性: 41.42287 Å^3
• 极化表面积: 80.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.24
• LOG S: -6.42
• 极化表面积: 80.15 Å^2
• 可自由旋转的化学键: 6