6-[(2E)-6-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-3-methyl-6-oxohex-2-en-1-yl]-7-hydroxy-5-methoxy-4-methyl-1,3-dihydro-2-benzofuran-1-one

• ChemBase编号: 224975
• 分子式: C28H32ClNO6
• 平均质量: 514.00978
• 单一同位素质量: 513.19181543
• SMILES: c12c(c(c(c(c1O)C/C=C(/CCC(=O)N1CCC(CC1)(c1ccc(cc1)Cl)O)\C)OC)C)COC2=O
• Canonical SMILES: COc1c(C/C=C(/CCC(=O)N2CCC(CC2)(O)c2ccc(cc2)Cl)\C)c(O)c2c(c1C)COC2=O
• InChI: InChI=1S/C28H32ClNO6/c1-17(4-10-21-25(32)24-22(16-36-27(24)33)18(2)26(21)35-3)5-11-23(31)30-14-12-28(34,13-15-30)19-6-8-20(29)9-7-19/h4,6-9,32,34H,5,10-16H2,1-3H3/b17-4+
• InChIKey: LSTKVCZWIOOMQA-HAVNEIBRSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(2E)-6-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-3-methyl-6-oxohex-2-en-1-yl]-7-hydroxy-5-methoxy-4-methyl-1,3-dihydro-2-benzofuran-1-one
• IUPAC传统名: 6-[(2E)-6-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-3-methyl-6-oxohex-2-en-1-yl]-7-hydroxy-5-methoxy-4-methyl-3H-2-benzofuran-1-one

登记号

• PubChem SID: 164280885
• PubChem CID: 52905530

理论计算性质

• Acid pKa: 9.758746
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.7383246
• LogD (pH = 7.4): 4.736471
• Log P: 4.7383533
• 摩尔折射率: 139.8803 cm^3
• 极化性: 53.342503 Å^3
• 极化表面积: 96.3 Å^2
• 可自由旋转的化学键: 7
• 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