N-[(3,4-dimethoxyphenyl)methyl]-2-{6'-methyl-8'-oxo-4',8'-dihydro-3'H-spiro[cyclohexane-1,2'-pyrano[3,2-g]chromene]-7'-yl}acetamide

• ChemBase编号: 216226
• 分子式: C29H33NO6
• 平均质量: 491.57542
• 单一同位素质量: 491.23078778
• SMILES: c1(c(c2c(oc1=O)cc1OC3(CCc1c2)CCCCC3)C)CC(=O)NCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CNC(=O)Cc2c(=O)oc3c(c2C)cc2c(c3)OC3(CC2)CCCCC3)ccc1OC
• InChI: InChI=1S/C29H33NO6/c1-18-21-14-20-9-12-29(10-5-4-6-11-29)36-24(20)16-25(21)35-28(32)22(18)15-27(31)30-17-19-7-8-23(33-2)26(13-19)34-3/h7-8,13-14,16H,4-6,9-12,15,17H2,1-3H3,(H,30,31)
• InChIKey: JLQKZACBJLQHFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-dimethoxyphenyl)methyl]-2-{6'-methyl-8'-oxo-4',8'-dihydro-3'H-spiro[cyclohexane-1,2'-pyrano[3,2-g]chromene]-7'-yl}acetamide
• IUPAC传统名: N-[(3,4-dimethoxyphenyl)methyl]-2-{6'-methyl-8'-oxo-3',4'-dihydrospiro[cyclohexane-1,2'-pyrano[3,2-g]chromene]-7'-yl}acetamide

登记号

• PubChem SID: 164272136
• PubChem CID: 16406646

理论计算性质

• Acid pKa: 14.546432
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.4783206
• LogD (pH = 7.4): 4.4783206
• Log P: 4.4783206
• 摩尔折射率: 135.9896 cm^3
• 极化性: 52.780308 Å^3
• 极化表面积: 83.09 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