N-[(2,4-dimethoxyphenyl)methyl]-3-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide

• ChemBase编号: 213391
• 分子式: C26H27NO6
• 平均质量: 449.49568
• 单一同位素质量: 449.18383759
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NCc1c(cc(cc1)OC)OC)C)cc1c(c2C)occ1C
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2C)occ1C
• InChI: InChI=1S/C26H27NO6/c1-14-13-32-24-16(3)25-21(11-20(14)24)15(2)19(26(29)33-25)8-9-23(28)27-12-17-6-7-18(30-4)10-22(17)31-5/h6-7,10-11,13H,8-9,12H2,1-5H3,(H,27,28)
• InChIKey: RLNITHZXTDDKDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,4-dimethoxyphenyl)methyl]-3-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide
• IUPAC传统名: N-[(2,4-dimethoxyphenyl)methyl]-3-{3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamide

登记号

• PubChem SID: 164269301
• PubChem CID: 4967199

理论计算性质

• Acid pKa: 14.902847
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.05903
• LogD (pH = 7.4): 4.0590305
• Log P: 4.0590305
• 摩尔折射率: 124.2365 cm^3
• 极化性: 48.6447 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