2-[3-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)propanamido]benzamide

• ChemBase编号: 214416
• 分子式: C21H20N2O5
• 平均质量: 380.3939
• 单一同位素质量: 380.13722175
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CCC(=O)Nc1c(C(=O)N)cccc1
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CCC(=O)Nc1ccccc1C(=O)N
• InChI: InChI=1S/C21H20N2O5/c1-12-14-8-7-13(27-2)11-18(14)28-21(26)15(12)9-10-19(24)23-17-6-4-3-5-16(17)20(22)25/h3-8,11H,9-10H2,1-2H3,(H2,22,25)(H,23,24)
• InChIKey: WGZDMGLGAMZEOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)propanamido]benzamide
• IUPAC传统名: 2-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamido]benzamide

登记号

• PubChem SID: 164270326
• PubChem CID: 4869980

理论计算性质

• Acid pKa: 12.634088
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8244712
• LogD (pH = 7.4): 2.824469
• Log P: 2.8244712
• 摩尔折射率: 104.874 cm^3
• 极化性: 39.230522 Å^3
• 极化表面积: 107.72 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