2-(3,5-dimethylphenyl)-N-[2-(1H-indol-3-yl)ethyl]acetamide

• ChemBase编号: 186527
• 分子式: C20H22N2O
• 平均质量: 306.40148
• 单一同位素质量: 306.17321333
• SMILES: [nH]1cc(c2c1cccc2)CCNC(=O)Cc1cc(cc(c1)C)C
• Canonical SMILES: O=C(Cc1cc(C)cc(c1)C)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H22N2O/c1-14-9-15(2)11-16(10-14)12-20(23)21-8-7-17-13-22-19-6-4-3-5-18(17)19/h3-6,9-11,13,22H,7-8,12H2,1-2H3,(H,21,23)
• InChIKey: USMJTOLZEVRQJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethylphenyl)-N-[2-(1H-indol-3-yl)ethyl]acetamide
• IUPAC传统名: 2-(3,5-dimethylphenyl)-N-[2-(1H-indol-3-yl)ethyl]acetamide

登记号

• PubChem SID: 164242437
• PubChem CID: 933059

理论计算性质

• Acid pKa: 15.851475
• 质子受体: 1
• 质子供体: 2
• LogD (pH = 5.5): 4.1664667
• LogD (pH = 7.4): 4.1664667
• Log P: 4.1664667
• 摩尔折射率: 94.621 cm^3
• 极化性: 37.302094 Å^3
• 极化表面积: 44.89 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds