N-[2-(1H-imidazol-4-yl)ethyl]-3-(1-methyl-1H-indol-3-yl)propanamide

• ChemBase编号: 227244
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: n1(cc(c2c1cccc2)CCC(=O)NCCc1nc[nH]c1)C
• Canonical SMILES: O=C(CCc1cn(c2c1cccc2)C)NCCc1c[nH]cn1
• InChI: InChI=1S/C17H20N4O/c1-21-11-13(15-4-2-3-5-16(15)21)6-7-17(22)19-9-8-14-10-18-12-20-14/h2-5,10-12H,6-9H2,1H3,(H,18,20)(H,19,22)
• InChIKey: WSGRAOALSDBABB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-4-yl)ethyl]-3-(1-methyl-1H-indol-3-yl)propanamide
• IUPAC传统名: N-[2-(1H-imidazol-4-yl)ethyl]-3-(1-methylindol-3-yl)propanamide

登记号

• PubChem SID: 164283154
• PubChem CID: 71754375

理论计算性质

• Acid pKa: 13.101204
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.9301218
• LogD (pH = 7.4): 1.6671951
• Log P: 1.719222
• 摩尔折射率: 86.4133 cm^3
• 极化性: 34.12576 Å^3
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 6
• 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