N-[(3-methoxyphenyl)methyl]-2-{2,3,4,9-tetramethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamide

• ChemBase编号: 214407
• 分子式: C25H25NO5
• 平均质量: 419.4697
• 单一同位素质量: 419.17327291
• SMILES: c12c(c(c(=O)oc2cc(c2c1oc(c2C)C)C)CC(=O)NCc1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)CNC(=O)Cc1c(=O)oc2c(c1C)c1oc(c(c1c(c2)C)C)C
• InChI: InChI=1S/C25H25NO5/c1-13-9-20-23(24-22(13)14(2)16(4)30-24)15(3)19(25(28)31-20)11-21(27)26-12-17-7-6-8-18(10-17)29-5/h6-10H,11-12H2,1-5H3,(H,26,27)
• InChIKey: FTWUGKXTSYXLTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methoxyphenyl)methyl]-2-{2,3,4,9-tetramethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamide
• IUPAC传统名: N-[(3-methoxyphenyl)methyl]-2-{2,3,4,9-tetramethyl-7-oxofuro[2,3-f]chromen-8-yl}acetamide

登记号

• PubChem SID: 164270317
• PubChem CID: 4869955

理论计算性质

• Acid pKa: 14.594776
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9716945
• LogD (pH = 7.4): 3.9716945
• Log P: 3.9716945
• 摩尔折射率: 118.322 cm^3
• 极化性: 46.047653 Å^3
• 极化表面积: 77.77 Å^2
• 可自由旋转的化学键: 5
• 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