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

• ChemBase编号: 752870
• 分子式: C24H23N3O4
• 平均质量: 417.45712
• 单一同位素质量: 417.16885623
• SMILES: c1(noc(c1)COc1cc(C(=O)C)ccc1)C(=O)NCCCn1ccc2c1cccc2
• Canonical SMILES: O=C(c1noc(c1)COc1cccc(c1)C(=O)C)NCCCn1ccc2c1cccc2
• InChI: InChI=1S/C24H23N3O4/c1-17(28)19-7-4-8-20(14-19)30-16-21-15-22(26-31-21)24(29)25-11-5-12-27-13-10-18-6-2-3-9-23(18)27/h2-4,6-10,13-15H,5,11-12,16H2,1H3,(H,25,29)
• InChIKey: JWGPQAFJADIAHP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.17974
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.026527
• LogD (pH = 7.4): 3.0265207
• Log P: 3.0265272
• 摩尔折射率: 117.3968 cm^3
• 极化性: 45.312992 Å^3
• 极化表面积: 86.36 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: 3.94
• LOG S: -6.57
• 极化表面积: 86.36 Å^2
• 可自由旋转的化学键: 9