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

• ChemBase编号: 224510
• 分子式: C24H27NO6
• 平均质量: 425.47428
• 单一同位素质量: 425.18383759
• SMILES: c12c(c(cc(=O)o1)C)cc(c(c2)OC)CCC(=O)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc2oc(=O)cc(c2cc1CCC(=O)NCCc1ccc(c(c1)OC)OC)C
• InChI: InChI=1S/C24H27NO6/c1-15-11-24(27)31-21-14-20(29-3)17(13-18(15)21)6-8-23(26)25-10-9-16-5-7-19(28-2)22(12-16)30-4/h5,7,11-14H,6,8-10H2,1-4H3,(H,25,26)
• InChIKey: LXYSUKSHIMAXHH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164280420
• PubChem CID: 52905016

理论计算性质

• Acid pKa: 15.183113
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1219249
• LogD (pH = 7.4): 3.121925
• Log P: 3.121925
• 摩尔折射率: 117.2153 cm^3
• 极化性: 45.112347 Å^3
• 极化表面积: 83.09 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