N-[(1S)-1-(naphthalen-1-yl)ethyl]-1H-indole-2-carboxamide

• ChemBase编号: 163549
• 分子式: C21H18N2O
• 平均质量: 314.38042
• 单一同位素质量: 314.14191321
• SMILES: c1c(c2c(cc1)cccc2)[C@@H](NC(=O)c1cc2c([nH]1)cccc2)C
• Canonical SMILES: O=C(c1cc2c([nH]1)cccc2)N[C@H](c1cccc2c1cccc2)C
• InChI: InChI=1S/C21H18N2O/c1-14(17-11-6-9-15-7-2-4-10-18(15)17)22-21(24)20-13-16-8-3-5-12-19(16)23-20/h2-14,23H,1H3,(H,22,24)/t14-/m0/s1
• InChIKey: XLXUKYDIQFPOCY-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S)-1-(naphthalen-1-yl)ethyl]-1H-indole-2-carboxamide
• IUPAC传统名: N-[(1S)-1-(naphthalen-1-yl)ethyl]-1H-indole-2-carboxamide
• 别名: (S)-N-[1-(1-Naphthyl)ethyl]indole-2-carboxamide; N-[(1S)-1-(1-Naphthalenyl)ethyl]-1H-Indole-2-carboxamide; ent-Calindol Amide

登记号

• CAS号: 1217835-51-2
• PubChem SID: 162257684
• PubChem CID: 27753888

理论计算性质

• Acid pKa: 12.35858
• 质子受体: 1
• 质子供体: 2
• LogD (pH = 5.5): 4.1968503
• LogD (pH = 7.4): 4.196846
• Log P: 4.1968503
• 摩尔折射率: 96.4787 cm^3
• 极化性: 39.31081 Å^3
• 极化表面积: 44.89 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Dimethylformamide; Methanol,
• 外观: White Solid

详细说明

Toronto Research Chemicals - C148651

Intermediate in the preparation of ent-Calindol