methyl 2-[1-(3-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanoyl)piperidin-4-yl]acetate

• ChemBase编号: 225468
• 分子式: C25H29NO6
• 平均质量: 439.50086
• 单一同位素质量: 439.19948765
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)N1CCC(CC(=O)OC)CC1)C)cc1c(c2C)occ1C
• Canonical SMILES: COC(=O)CC1CCN(CC1)C(=O)CCc1c(=O)oc2c(c1C)cc1c(c2C)occ1C
• InChI: InChI=1S/C25H29NO6/c1-14-13-31-23-16(3)24-20(12-19(14)23)15(2)18(25(29)32-24)5-6-21(27)26-9-7-17(8-10-26)11-22(28)30-4/h12-13,17H,5-11H2,1-4H3
• InChIKey: YOALPMBEIMPXPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[1-(3-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanoyl)piperidin-4-yl]acetate
• IUPAC传统名: methyl 2-[1-(3-{3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanoyl)piperidin-4-yl]acetate

登记号

• PubChem SID: 164281378
• PubChem CID: 56763665

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.28118
• LogD (pH = 7.4): 3.281182
• Log P: 3.281182
• 摩尔折射率: 119.3203 cm^3
• 极化性: 46.954613 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