3-(2,3-dihydro-1-benzofuran-5-yl)-N-(7-methoxyquinolin-3-yl)propanamide

• ChemBase编号: 226579
• 分子式: C21H20N2O3
• 平均质量: 348.3951
• 单一同位素质量: 348.14739251
• SMILES: n1c2cc(ccc2cc(NC(=O)CCc2cc3c(OCC3)cc2)c1)OC
• Canonical SMILES: COc1ccc2c(c1)ncc(c2)NC(=O)CCc1ccc2c(c1)CCO2
• InChI: InChI=1S/C21H20N2O3/c1-25-18-5-4-15-11-17(13-22-19(15)12-18)23-21(24)7-3-14-2-6-20-16(10-14)8-9-26-20/h2,4-6,10-13H,3,7-9H2,1H3,(H,23,24)
• InChIKey: HQSGEJMYAUXYIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1-benzofuran-5-yl)-N-(7-methoxyquinolin-3-yl)propanamide
• IUPAC传统名: 3-(2,3-dihydro-1-benzofuran-5-yl)-N-(7-methoxyquinolin-3-yl)propanamide

登记号

• PubChem SID: 164282489
• PubChem CID: 71753741

理论计算性质

• Acid pKa: 13.003943
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3595815
• LogD (pH = 7.4): 3.3719046
• Log P: 3.3720653
• 摩尔折射率: 100.4012 cm^3
• 极化性: 39.331657 Å^3
• 极化表面积: 60.45 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