3-(7-methoxy-4-methyl-2-oxo-2H-chromen-6-yl)-N-(6-methylheptan-2-yl)propanamide

• ChemBase编号: 224736
• 分子式: C22H31NO4
• 平均质量: 373.48584
• 单一同位素质量: 373.22530848
• SMILES: c12c(c(cc(=O)o1)C)cc(c(c2)OC)CCC(=O)NC(CCCC(C)C)C
• Canonical SMILES: COc1cc2oc(=O)cc(c2cc1CCC(=O)NC(CCCC(C)C)C)C
• InChI: InChI=1S/C22H31NO4/c1-14(2)7-6-8-16(4)23-21(24)10-9-17-12-18-15(3)11-22(25)27-20(18)13-19(17)26-5/h11-14,16H,6-10H2,1-5H3,(H,23,24)
• InChIKey: ZBKJRBUJDDRSDF-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-(6-methylheptan-2-yl)propanamide
• IUPAC传统名: 3-(7-methoxy-4-methyl-2-oxochromen-6-yl)-N-(6-methylheptan-2-yl)propanamide

登记号

• PubChem SID: 164280646
• PubChem CID: 52994366

理论计算性质

• Acid pKa: 15.509045
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.340763
• LogD (pH = 7.4): 4.340764
• Log P: 4.340764
• 摩尔折射率: 106.9643 cm^3
• 极化性: 41.518177 Å^3
• 极化表面积: 64.63 Å^2
• 可自由旋转的化学键: 9
• 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