N-[(3,5-dimethoxyphenyl)methyl]-3-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanamide

• ChemBase编号: 222070
• 分子式: C24H27NO6
• 平均质量: 425.47428
• 单一同位素质量: 425.18383759
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC)C)CCC(=O)NCc1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(CNC(=O)CCc2c(=O)oc3c(c2C)ccc(c3C)OC)cc(c1)OC
• InChI: InChI=1S/C24H27NO6/c1-14-19-6-8-21(30-5)15(2)23(19)31-24(27)20(14)7-9-22(26)25-13-16-10-17(28-3)12-18(11-16)29-4/h6,8,10-12H,7,9,13H2,1-5H3,(H,25,26)
• InChIKey: VYXHKUSVSCVOTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-dimethoxyphenyl)methyl]-3-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanamide
• IUPAC传统名: N-[(3,5-dimethoxyphenyl)methyl]-3-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)propanamide

登记号

• PubChem SID: 164277980
• PubChem CID: 39377620

理论计算性质

• Acid pKa: 14.954827
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2288141
• LogD (pH = 7.4): 3.2288144
• Log P: 3.2288144
• 摩尔折射率: 116.8174 cm^3
• 极化性: 45.037395 Å^3
• 极化表面积: 83.09 Å^2
• 可自由旋转的化学键: 8
• 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