N-[2-(1H-imidazol-4-yl)ethyl]-1-(2-methoxyethyl)-1H-indole-6-carboxamide

• ChemBase编号: 228094
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: c12n(ccc2ccc(c1)C(=O)NCCc1nc[nH]c1)CCOC
• Canonical SMILES: COCCn1ccc2c1cc(cc2)C(=O)NCCc1c[nH]cn1
• InChI: InChI=1S/C17H20N4O2/c1-23-9-8-21-7-5-13-2-3-14(10-16(13)21)17(22)19-6-4-15-11-18-12-20-15/h2-3,5,7,10-12H,4,6,8-9H2,1H3,(H,18,20)(H,19,22)
• InChIKey: RZHCTUCMMGSWJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-4-yl)ethyl]-1-(2-methoxyethyl)-1H-indole-6-carboxamide
• IUPAC传统名: N-[2-(1H-imidazol-4-yl)ethyl]-1-(2-methoxyethyl)indole-6-carboxamide

登记号

• PubChem SID: 164284004
• PubChem CID: 71755211

理论计算性质

• Acid pKa: 13.096225
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.45841384
• LogD (pH = 7.4): 1.195486
• Log P: 1.2475125
• 摩尔折射率: 88.8044 cm^3
• 极化性: 34.58977 Å^3
• 极化表面积: 71.94 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