N-[2-(1H-indol-3-yl)ethyl]-4H,5H,6H,7H,8H-cyclohepta[d][1,2]oxazole-3-carboxamide

• ChemBase编号: 222081
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: c1(noc2c1CCCCC2)C(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(c1noc2c1CCCCC2)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C19H21N3O2/c23-19(18-15-7-2-1-3-9-17(15)24-22-18)20-11-10-13-12-21-16-8-5-4-6-14(13)16/h4-6,8,12,21H,1-3,7,9-11H2,(H,20,23)
• InChIKey: WVUSDFBHURBDTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-3-yl)ethyl]-4H,5H,6H,7H,8H-cyclohepta[d][1,2]oxazole-3-carboxamide
• IUPAC传统名: N-[2-(1H-indol-3-yl)ethyl]-4H,5H,6H,7H,8H-cyclohepta[d][1,2]oxazole-3-carboxamide

登记号

• PubChem SID: 164277991
• PubChem CID: 17254381

理论计算性质

• Acid pKa: 12.501266
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.5707707
• LogD (pH = 7.4): 3.5707676
• Log P: 3.5707707
• 摩尔折射率: 93.6719 cm^3
• 极化性: 35.950905 Å^3
• 极化表面积: 70.92 Å^2
• 可自由旋转的化学键: 4
• 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