N-[2-(1H-indol-3-yl)ethyl]-3-{[(5-methyl-1,2-oxazol-3-yl)carbamoyl]methyl}-1,2,4-oxadiazole-5-carboxamide

• ChemBase编号: 223840
• 分子式: C19H18N6O4
• 平均质量: 394.38402
• 单一同位素质量: 394.13895309
• SMILES: c1(nc(no1)CC(=O)Nc1noc(c1)C)C(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(Nc1noc(c1)C)Cc1noc(n1)C(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C19H18N6O4/c1-11-8-15(24-28-11)22-17(26)9-16-23-19(29-25-16)18(27)20-7-6-12-10-21-14-5-3-2-4-13(12)14/h2-5,8,10,21H,6-7,9H2,1H3,(H,20,27)(H,22,24,26)
• InChIKey: XGAVFLOQIVPKTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-3-yl)ethyl]-3-{[(5-methyl-1,2-oxazol-3-yl)carbamoyl]methyl}-1,2,4-oxadiazole-5-carboxamide
• IUPAC传统名: N-[2-(1H-indol-3-yl)ethyl]-3-{[(5-methyl-1,2-oxazol-3-yl)carbamoyl]methyl}-1,2,4-oxadiazole-5-carboxamide

登记号

• PubChem SID: 164279750
• PubChem CID: 49652532

理论计算性质

• Acid pKa: 11.059357
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.4013445
• LogD (pH = 7.4): 2.4012551
• Log P: 2.401346
• 摩尔折射率: 106.7315 cm^3
• 极化性: 39.055405 Å^3
• 极化表面积: 138.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds