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

• ChemBase编号: 218179
• 分子式: C27H29NO7
• 平均质量: 479.52166
• 单一同位素质量: 479.19440227
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)Nc1cc(c(c(c1)OC)OC)OC)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: COc1cc(NC(=O)CCc2c(=O)oc3c(c2C)cc2c(c3C)oc(c2C)C)cc(c1OC)OC
• InChI: InChI=1S/C27H29NO7/c1-13-16(4)34-24-15(3)25-20(12-19(13)24)14(2)18(27(30)35-25)8-9-23(29)28-17-10-21(31-5)26(33-7)22(11-17)32-6/h10-12H,8-9H2,1-7H3,(H,28,29)
• InChIKey: KBHORPCBTVIQLO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164274089
• PubChem CID: 16408157

理论计算性质

• Acid pKa: 13.884114
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.394016
• LogD (pH = 7.4): 4.394016
• Log P: 4.394016
• 摩尔折射率: 132.7952 cm^3
• 极化性: 51.086586 Å^3
• 极化表面积: 96.23 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