N-(2,2-dimethyloxan-4-yl)-5H,6H,7H,8H,9H,10H-cyclohepta[b]indole-2-carboxamide

• ChemBase编号: 227326
• 分子式: C21H28N2O2
• 平均质量: 340.45922
• 单一同位素质量: 340.21507815
• SMILES: [nH]1c2c(c3c1ccc(C(=O)NC1CC(OCC1)(C)C)c3)CCCCC2
• Canonical SMILES: O=C(c1ccc2c(c1)c1CCCCCc1[nH]2)NC1CCOC(C1)(C)C
• InChI: InChI=1S/C21H28N2O2/c1-21(2)13-15(10-11-25-21)22-20(24)14-8-9-19-17(12-14)16-6-4-3-5-7-18(16)23-19/h8-9,12,15,23H,3-7,10-11,13H2,1-2H3,(H,22,24)
• InChIKey: RQSXMUNZCHBRIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,2-dimethyloxan-4-yl)-5H,6H,7H,8H,9H,10H-cyclohepta[b]indole-2-carboxamide
• IUPAC传统名: N-(2,2-dimethyloxan-4-yl)-5H,6H,7H,8H,9H,10H-cyclohepta[b]indole-2-carboxamide

登记号

• PubChem SID: 164283236
• PubChem CID: 71754454

理论计算性质

• Acid pKa: 15.063198
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.4655774
• LogD (pH = 7.4): 3.4655786
• Log P: 3.4655786
• 摩尔折射率: 100.7668 cm^3
• 极化性: 39.550392 Å^3
• 极化表面积: 54.12 Å^2
• 可自由旋转的化学键: 2
• 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