(2Z)-6-hydroxy-2-[(2-methyl-2H-chromen-3-yl)methylidene]-7-[(2-methylpiperidin-1-yl)methyl]-2,3-dihydro-1-benzofuran-3-one

• ChemBase编号: 211696
• 分子式: C26H27NO4
• 平均质量: 417.49688
• 单一同位素质量: 417.19400835
• SMILES: c12c(CN3C(C)CCCC3)c(ccc2C(=O)/C(=C/C2=Cc3c(OC2C)cccc3)/O1)O
• Canonical SMILES: CC1CCCCN1Cc1c(O)ccc2c1O/C(=C\C1=Cc3ccccc3OC1C)/C2=O
• InChI: InChI=1S/C26H27NO4/c1-16-7-5-6-12-27(16)15-21-22(28)11-10-20-25(29)24(31-26(20)21)14-19-13-18-8-3-4-9-23(18)30-17(19)2/h3-4,8-11,13-14,16-17,28H,5-7,12,15H2,1-2H3/b24-14-
• InChIKey: VLNUFZKTWCXVTO-OYKKKHCWSA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-6-hydroxy-2-[(2-methyl-2H-chromen-3-yl)methylidene]-7-[(2-methylpiperidin-1-yl)methyl]-2,3-dihydro-1-benzofuran-3-one
• IUPAC传统名: (2Z)-6-hydroxy-2-[(2-methyl-2H-chromen-3-yl)methylidene]-7-[(2-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one

登记号

• PubChem SID: 164267606
• PubChem CID: 6217264

理论计算性质

• Acid pKa: 6.1230726
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4365587
• LogD (pH = 7.4): 3.105546
• Log P: 3.0833712
• 摩尔折射率: 123.1267 cm^3
• 极化性: 46.63667 Å^3
• 极化表面积: 59.0 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