3-(7-methoxy-4-methyl-2-oxo-2H-chromen-6-yl)-N-[2-(pyridin-4-yl)ethyl]propanamide

• ChemBase编号: 226861
• 分子式: C21H22N2O4
• 平均质量: 366.41038
• 单一同位素质量: 366.15795719
• SMILES: c12c(c(cc(=O)o1)C)cc(c(c2)OC)CCC(=O)NCCc1ccncc1
• Canonical SMILES: COc1cc2oc(=O)cc(c2cc1CCC(=O)NCCc1ccncc1)C
• InChI: InChI=1S/C21H22N2O4/c1-14-11-21(25)27-19-13-18(26-2)16(12-17(14)19)3-4-20(24)23-10-7-15-5-8-22-9-6-15/h5-6,8-9,11-13H,3-4,7,10H2,1-2H3,(H,23,24)
• InChIKey: WCOBZMUPLXLVEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(7-methoxy-4-methyl-2-oxo-2H-chromen-6-yl)-N-[2-(pyridin-4-yl)ethyl]propanamide
• IUPAC传统名: 3-(7-methoxy-4-methyl-2-oxochromen-6-yl)-N-[2-(pyridin-4-yl)ethyl]propanamide

登记号

• PubChem SID: 164282771
• PubChem CID: 71754009

理论计算性质

• Acid pKa: 15.136511
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1033
• LogD (pH = 7.4): 2.217859
• Log P: 2.2195952
• 摩尔折射率: 102.132 cm^3
• 极化性: 39.16803 Å^3
• 极化表面积: 77.52 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