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

• ChemBase编号: 198191
• 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(c(c(o1)C)C)c2)C)CCC(=O)NCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CNC(=O)CCc2c(=O)oc3c(c2C)cc2c(c3)oc(c2C)C)ccc1OC
• InChI: InChI=1S/C26H27NO6/c1-14-16(3)32-22-12-23-20(11-19(14)22)15(2)18(26(29)33-23)7-9-25(28)27-13-17-6-8-21(30-4)24(10-17)31-5/h6,8,10-12H,7,9,13H2,1-5H3,(H,27,28)
• InChIKey: LHYKSGHJGVTJEA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164254101
• PubChem CID: 1752661

理论计算性质

• Acid pKa: 14.84561
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.74517
• LogD (pH = 7.4): 3.7451704
• Log P: 3.7451704
• 摩尔折射率: 124.345 cm^3
• 极化性: 48.643353 Å^3
• 极化表面积: 87.0 Å^2
• 可自由旋转的化学键: 7
• 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