3-acetamido-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]benzamide

• ChemBase编号: 217858
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: [nH]1cc(c2c1ccc(c2)OC)CCNC(=O)c1cc(NC(=O)C)ccc1
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)c1cccc(c1)NC(=O)C)c[nH]2
• InChI: InChI=1S/C20H21N3O3/c1-13(24)23-16-5-3-4-14(10-16)20(25)21-9-8-15-12-22-19-7-6-17(26-2)11-18(15)19/h3-7,10-12,22H,8-9H2,1-2H3,(H,21,25)(H,23,24)
• InChIKey: LTLFGLGLWAWVSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-acetamido-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]benzamide
• IUPAC传统名: 3-acetamido-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]benzamide

登记号

• PubChem SID: 164273768
• PubChem CID: 16407849

理论计算性质

• Acid pKa: 13.909449
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.2394974
• LogD (pH = 7.4): 2.2394974
• Log P: 2.2394977
• 摩尔折射率: 101.8134 cm^3
• 极化性: 39.032116 Å^3
• 极化表面积: 83.22 Å^2
• 可自由旋转的化学键: 6
• 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