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

• ChemBase编号: 198171
• 分子式: C26H27NO5
• 平均质量: 433.49628
• 单一同位素质量: 433.18892297
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)Nc1ccc(cc1)OCCCC
• Canonical SMILES: CCCCOc1ccc(cc1)NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C26H27NO5/c1-4-5-12-30-19-8-6-18(7-9-19)27-25(28)11-10-20-17(3)22-13-21-16(2)15-31-23(21)14-24(22)32-26(20)29/h6-9,13-15H,4-5,10-12H2,1-3H3,(H,27,28)
• InChIKey: XNCIDKBNYUYDTE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164254081
• PubChem CID: 1752605

理论计算性质

• Acid pKa: 14.762259
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.320275
• LogD (pH = 7.4): 5.320275
• Log P: 5.320275
• 摩尔折射率: 123.5515 cm^3
• 极化性: 48.034885 Å^3
• 极化表面积: 77.77 Å^2
• 可自由旋转的化学键: 8
• 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