N-[2-methyl-6-(propan-2-yl)phenyl]-2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamide

• ChemBase编号: 214357
• 分子式: C26H27NO4
• 平均质量: 417.49688
• 单一同位素质量: 417.19400835
• SMILES: c1(c2c3occ(c3c(cc2oc(=O)c1CC(=O)Nc1c(C(C)C)cccc1C)C)C)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)c1occ(c1c(c2)C)C)Nc1c(C)cccc1C(C)C
• InChI: InChI=1S/C26H27NO4/c1-13(2)18-9-7-8-14(3)24(18)27-21(28)11-19-17(6)23-20(31-26(19)29)10-15(4)22-16(5)12-30-25(22)23/h7-10,12-13H,11H2,1-6H3,(H,27,28)
• InChIKey: ZJAXBFHQLQFIRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methyl-6-(propan-2-yl)phenyl]-2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamide
• IUPAC传统名: N-(2-isopropyl-6-methylphenyl)-2-{3,4,9-trimethyl-7-oxofuro[2,3-f]chromen-8-yl}acetamide

登记号

• PubChem SID: 164270267
• PubChem CID: 4869870

理论计算性质

• Acid pKa: 10.851731
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.9813285
• LogD (pH = 7.4): 5.981177
• Log P: 5.9813304
• 摩尔折射率: 122.8869 cm^3
• 极化性: 47.136852 Å^3
• 极化表面积: 68.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds