N-[2-(3,4-dimethoxyphenyl)ethyl]-3-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide

• ChemBase编号: 198164
• 分子式: C27H29NO6
• 平均质量: 463.52226
• 单一同位素质量: 463.19948765
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCNC(=O)CCc2c(=O)oc3c(c2C)cc2c(c3)oc(c2C)C)ccc1OC
• InChI: InChI=1S/C27H29NO6/c1-15-17(3)33-23-14-24-21(13-20(15)23)16(2)19(27(30)34-24)7-9-26(29)28-11-10-18-6-8-22(31-4)25(12-18)32-5/h6,8,12-14H,7,9-11H2,1-5H3,(H,28,29)
• InChIKey: PSLSAUUKCNYDQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-3-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-3-{2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamide

登记号

• PubChem SID: 164254074
• PubChem CID: 1752594

理论计算性质

• Acid pKa: 15.06982
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.033831
• LogD (pH = 7.4): 4.0338316
• Log P: 4.0338316
• 摩尔折射率: 129.1 cm^3
• 极化性: 50.486153 Å^3
• 极化表面积: 87.0 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