N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-2-(1-methyl-1H-indol-3-yl)acetamide

• ChemBase编号: 551824
• 分子式: C19H17N3O3
• 平均质量: 335.35658
• 单一同位素质量: 335.12699142
• SMILES: c1(cn(c2c1cccc2)C)CC(=O)NCc1cc(on1)c1occc1
• Canonical SMILES: O=C(Cc1cn(c2c1cccc2)C)NCc1noc(c1)c1ccco1
• InChI: InChI=1S/C19H17N3O3/c1-22-12-13(15-5-2-3-6-16(15)22)9-19(23)20-11-14-10-18(25-21-14)17-7-4-8-24-17/h2-8,10,12H,9,11H2,1H3,(H,20,23)
• InChIKey: JFKPXGKRAIADKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-2-(1-methyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-2-(1-methylindol-3-yl)acetamide
• 别名: N-{[5-(2-furyl)isoxazol-3-yl]methyl}-2-(1-methyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.735724
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.148129
• LogD (pH = 7.4): 2.148129
• Log P: 2.1481292
• 摩尔折射率: 93.0047 cm^3
• 极化性: 37.43438 Å^3
• 极化表面积: 73.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.76
• LOG S: -3.15
• 极化表面积: 73.2 Å^2
• 可自由旋转的化学键: 5