N-[2-(1H-indol-3-yl)ethyl]-4-methylbenzamide

• ChemBase编号: 74616
• 分子式: C18H18N2O
• 平均质量: 278.34832
• 单一同位素质量: 278.14191321
• SMILES: [nH]1cc(c2c1cccc2)CCNC(=O)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)C(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C18H18N2O/c1-13-6-8-14(9-7-13)18(21)19-11-10-15-12-20-17-5-3-2-4-16(15)17/h2-9,12,20H,10-11H2,1H3,(H,19,21)
• InChIKey: GGPZCURFVQQROL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-3-yl)ethyl]-4-methylbenzamide
• IUPAC传统名: N-[2-(1H-indol-3-yl)ethyl]-4-methylbenzamide
• 别名: N-(2-indol-3-ylethyl)(4-methylphenyl)formamide

登记号

• MDL号: MFCD00170652
• PubChem SID: 162039535
• PubChem CID: 2737739

理论计算性质

• Acid pKa: 15.189654
• 质子受体: 1
• 质子供体: 2
• LogD (pH = 5.5): 3.6728797
• LogD (pH = 7.4): 3.67288
• Log P: 3.67288
• 摩尔折射率: 85.5284 cm^3
• 极化性: 33.462643 Å^3
• 极化表面积: 44.89 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true