N-{2-[(1-methyl-1H-indol-3-yl)formamido]ethyl}-3-phenylpropanamide

• ChemBase编号: 222548
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: c1(cn(c2c1cccc2)C)C(=O)NCCNC(=O)CCc1ccccc1
• Canonical SMILES: O=C(CCc1ccccc1)NCCNC(=O)c1cn(c2c1cccc2)C
• InChI: InChI=1S/C21H23N3O2/c1-24-15-18(17-9-5-6-10-19(17)24)21(26)23-14-13-22-20(25)12-11-16-7-3-2-4-8-16/h2-10,15H,11-14H2,1H3,(H,22,25)(H,23,26)
• InChIKey: GIFUFHOEAOARTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1-methyl-1H-indol-3-yl)formamido]ethyl}-3-phenylpropanamide
• IUPAC传统名: N-{2-[(1-methylindol-3-yl)formamido]ethyl}-3-phenylpropanamide

登记号

• PubChem SID: 164278458
• PubChem CID: 39378211

理论计算性质

• Acid pKa: 15.086632
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.6707711
• LogD (pH = 7.4): 2.6707716
• Log P: 2.6707716
• 摩尔折射率: 102.7328 cm^3
• 极化性: 40.157433 Å^3
• 极化表面积: 63.13 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