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

• ChemBase编号: 196542
• 分子式: C25H25NO6
• 平均质量: 435.4691
• 单一同位素质量: 435.16818753
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)Nc1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(NC(=O)CCc2c(=O)oc3c(c2C)cc2c(c3)oc(c2C)C)cc(c1)OC
• InChI: InChI=1S/C25H25NO6/c1-13-15(3)31-22-12-23-21(11-20(13)22)14(2)19(25(28)32-23)6-7-24(27)26-16-8-17(29-4)10-18(9-16)30-5/h8-12H,6-7H2,1-5H3,(H,26,27)
• InChIKey: VRXZPIRZVGYBGZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164252452
• PubChem CID: 1801127

理论计算性质

• Acid pKa: 13.422674
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.0382657
• LogD (pH = 7.4): 4.038265
• Log P: 4.0382657
• 摩尔折射率: 121.2908 cm^3
• 极化性: 46.7935 Å^3
• 极化表面积: 87.0 Å^2
• 可自由旋转的化学键: 6
• 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