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

• ChemBase编号: 196939
• 分子式: C26H27NO6
• 平均质量: 449.49568
• 单一同位素质量: 449.18383759
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCNC(=O)CCc2c(=O)oc3c(c2C)cc2c(c3)occ2C)ccc1OC
• InChI: InChI=1S/C26H27NO6/c1-15-14-32-22-13-23-20(12-19(15)22)16(2)18(26(29)33-23)6-8-25(28)27-10-9-17-5-7-21(30-3)24(11-17)31-4/h5,7,11-14H,6,8-10H2,1-4H3,(H,27,28)
• InChIKey: IZHOCFDORLAAIP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164252849
• PubChem CID: 1749960

理论计算性质

• Acid pKa: 15.061198
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8342698
• LogD (pH = 7.4): 3.8342702
• Log P: 3.8342702
• 摩尔折射率: 123.9503 cm^3
• 极化性: 48.723354 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