6-[3-(4-hydroxypiperidin-1-yl)-3-oxopropyl]-2,3,5,9-tetramethyl-7H-furo[3,2-g]chromen-7-one

• ChemBase编号: 217243
• 分子式: C23H27NO5
• 平均质量: 397.46418
• 单一同位素质量: 397.18892297
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)N1CCC(CC1)O)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: OC1CCN(CC1)C(=O)CCc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C
• InChI: InChI=1S/C23H27NO5/c1-12-15(4)28-21-14(3)22-19(11-18(12)21)13(2)17(23(27)29-22)5-6-20(26)24-9-7-16(25)8-10-24/h11,16,25H,5-10H2,1-4H3
• InChIKey: DDVTVRWNWWNRBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(4-hydroxypiperidin-1-yl)-3-oxopropyl]-2,3,5,9-tetramethyl-7H-furo[3,2-g]chromen-7-one
• IUPAC传统名: 6-[3-(4-hydroxypiperidin-1-yl)-3-oxopropyl]-2,3,5,9-tetramethylfuro[3,2-g]chromen-7-one

登记号

• PubChem SID: 164273153
• PubChem CID: 8016640

理论计算性质

• Acid pKa: 15.177588
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3911946
• LogD (pH = 7.4): 2.391197
• Log P: 2.391197
• 摩尔折射率: 110.4682 cm^3
• 极化性: 43.040222 Å^3
• 极化表面积: 79.98 Å^2
• 可自由旋转的化学键: 3
• 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