4-[3-(7-methoxy-4-methyl-2-oxo-2H-chromen-6-yl)propanamido]benzamide

• ChemBase编号: 225182
• 分子式: C21H20N2O5
• 平均质量: 380.3939
• 单一同位素质量: 380.13722175
• SMILES: c12c(c(cc(=O)o1)C)cc(c(c2)OC)CCC(=O)Nc1ccc(C(=O)N)cc1
• Canonical SMILES: COc1cc2oc(=O)cc(c2cc1CCC(=O)Nc1ccc(cc1)C(=O)N)C
• InChI: InChI=1S/C21H20N2O5/c1-12-9-20(25)28-18-11-17(27-2)14(10-16(12)18)5-8-19(24)23-15-6-3-13(4-7-15)21(22)26/h3-4,6-7,9-11H,5,8H2,1-2H3,(H2,22,26)(H,23,24)
• InChIKey: XVEXVBZHSISJCW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164281092
• PubChem CID: 56723741

理论计算性质

• Acid pKa: 13.5483265
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.292342
• LogD (pH = 7.4): 2.292342
• Log P: 2.2923422
• 摩尔折射率: 105.5581 cm^3
• 极化性: 39.22643 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