2-(2,3-dihydro-1-benzofuran-6-yl)-N-[2-(1H-indol-3-yl)ethyl]acetamide

• ChemBase编号: 227247
• 分子式: C20H20N2O2
• 平均质量: 320.385
• 单一同位素质量: 320.15247789
• SMILES: [nH]1cc(c2c1cccc2)CCNC(=O)Cc1cc2OCCc2cc1
• Canonical SMILES: O=C(Cc1ccc2c(c1)OCC2)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H20N2O2/c23-20(12-14-5-6-15-8-10-24-19(15)11-14)21-9-7-16-13-22-18-4-2-1-3-17(16)18/h1-6,11,13,22H,7-10,12H2,(H,21,23)
• InChIKey: GWCODMTZSBXJAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1-benzofuran-6-yl)-N-[2-(1H-indol-3-yl)ethyl]acetamide
• IUPAC传统名: 2-(2,3-dihydro-1-benzofuran-6-yl)-N-[2-(1H-indol-3-yl)ethyl]acetamide

登记号

• PubChem SID: 164283157
• PubChem CID: 71754378

理论计算性质

• Acid pKa: 15.5994835
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.021841
• LogD (pH = 7.4): 3.021841
• Log P: 3.021841
• 摩尔折射率: 94.3114 cm^3
• 极化性: 37.274654 Å^3
• 极化表面积: 54.12 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: Derivatives & analogs of Natural Compounds