3-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-(1H-indol-3-yl)ethyl]propanamide

• ChemBase编号: 227011
• 分子式: C21H22N2O2
• 平均质量: 334.41158
• 单一同位素质量: 334.16812795
• SMILES: [nH]1cc(c2c1cccc2)CCNC(=O)CCc1cc2c(OCC2)cc1
• Canonical SMILES: O=C(CCc1ccc2c(c1)CCO2)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H22N2O2/c24-21(8-6-15-5-7-20-16(13-15)10-12-25-20)22-11-9-17-14-23-19-4-2-1-3-18(17)19/h1-5,7,13-14,23H,6,8-12H2,(H,22,24)
• InChIKey: LDXXHKOEMADLLG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164282921
• PubChem CID: 71754153

理论计算性质

• Acid pKa: 15.68364
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.4664097
• LogD (pH = 7.4): 3.4664097
• Log P: 3.4664097
• 摩尔折射率: 98.9124 cm^3
• 极化性: 39.121788 Å^3
• 极化表面积: 54.12 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