2-(4-methoxyphenyl)-N-{2-[(1-methyl-1H-indol-3-yl)formamido]ethyl}acetamide

• ChemBase编号: 222068
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: c1(cn(c2c1cccc2)C)C(=O)NCCNC(=O)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CC(=O)NCCNC(=O)c1cn(c2c1cccc2)C
• InChI: InChI=1S/C21H23N3O3/c1-24-14-18(17-5-3-4-6-19(17)24)21(26)23-12-11-22-20(25)13-15-7-9-16(27-2)10-8-15/h3-10,14H,11-13H2,1-2H3,(H,22,25)(H,23,26)
• InChIKey: HYJNELUWJGBWFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxyphenyl)-N-{2-[(1-methyl-1H-indol-3-yl)formamido]ethyl}acetamide
• IUPAC传统名: 2-(4-methoxyphenyl)-N-{2-[(1-methylindol-3-yl)formamido]ethyl}acetamide

登记号

• PubChem SID: 164277978
• PubChem CID: 39377618

理论计算性质

• Acid pKa: 15.019268
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0685315
• LogD (pH = 7.4): 2.0685315
• Log P: 2.0685315
• 摩尔折射率: 104.595 cm^3
• 极化性: 40.816086 Å^3
• 极化表面积: 72.36 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