(2Z)-7-[(dipropylamino)methyl]-6-hydroxy-2-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-3-one

• ChemBase编号: 208735
• 分子式: C25H31NO6
• 平均质量: 441.51674
• 单一同位素质量: 441.21513772
• SMILES: c12O/C(=C\c3cc(c(c(c3)OC)OC)OC)/C(=O)c2ccc(c1CN(CCC)CCC)O
• Canonical SMILES: CCCN(Cc1c(O)ccc2c1O/C(=C\c1cc(OC)c(c(c1)OC)OC)/C2=O)CCC
• InChI: InChI=1S/C25H31NO6/c1-6-10-26(11-7-2)15-18-19(27)9-8-17-23(28)20(32-24(17)18)12-16-13-21(29-3)25(31-5)22(14-16)30-4/h8-9,12-14,27H,6-7,10-11,15H2,1-5H3/b20-12-
• InChIKey: YCQDUPCCROHNRP-NDENLUEZSA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-7-[(dipropylamino)methyl]-6-hydroxy-2-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-3-one
• IUPAC传统名: (2Z)-7-[(dipropylamino)methyl]-6-hydroxy-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one

登记号

• PubChem SID: 164264645
• PubChem CID: 1785154

理论计算性质

• Acid pKa: 6.0265646
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.1967216
• LogD (pH = 7.4): 2.8049445
• Log P: 2.8045764
• 摩尔折射率: 125.5047 cm^3
• 极化性: 47.84618 Å^3
• 极化表面积: 77.46 Å^2
• 可自由旋转的化学键: 10
• 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