methyl 1-(3-{5,9-dimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}propanoyl)piperidine-4-carboxylate

• ChemBase编号: 217760
• 分子式: C29H29NO6
• 平均质量: 487.54366
• 单一同位素质量: 487.19948765
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)N1CCC(C(=O)OC)CC1)C)cc1c(c2C)occ1c1ccccc1
• Canonical SMILES: COC(=O)C1CCN(CC1)C(=O)CCc1c(=O)oc2c(c1C)cc1c(c2C)occ1c1ccccc1
• InChI: InChI=1S/C29H29NO6/c1-17-21(9-10-25(31)30-13-11-20(12-14-30)28(32)34-3)29(33)36-27-18(2)26-23(15-22(17)27)24(16-35-26)19-7-5-4-6-8-19/h4-8,15-16,20H,9-14H2,1-3H3
• InChIKey: CVVSACKLYFYUEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-(3-{5,9-dimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}propanoyl)piperidine-4-carboxylate
• IUPAC传统名: methyl 1-(3-{5,9-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}propanoyl)piperidine-4-carboxylate

登记号

• PubChem SID: 164273670
• PubChem CID: 16407756

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.2263823
• LogD (pH = 7.4): 4.2263846
• Log P: 4.2263846
• 摩尔折射率: 134.8402 cm^3
• 极化性: 54.292484 Å^3
• 极化表面积: 86.05 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