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

• ChemBase编号: 208297
• 分子式: C26H31NO6
• 平均质量: 453.52744
• 单一同位素质量: 453.21513772
• SMILES: c12O/C(=C\c3c(c(c(cc3)OC)OC)OC)/C(=O)c2ccc(c1CN1CC(CC(C1)C)C)O
• Canonical SMILES: COc1c(ccc(c1OC)OC)/C=C/1\Oc2c(C1=O)ccc(c2CN1CC(C)CC(C1)C)O
• InChI: InChI=1S/C26H31NO6/c1-15-10-16(2)13-27(12-15)14-19-20(28)8-7-18-23(29)22(33-25(18)19)11-17-6-9-21(30-3)26(32-5)24(17)31-4/h6-9,11,15-16,28H,10,12-14H2,1-5H3/b22-11-
• InChIKey: VPQPGJTXWKINJI-JJFYIABZSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164264207
• PubChem CID: 6216593

理论计算性质

• Acid pKa: 6.13824
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.9443606
• LogD (pH = 7.4): 2.6319401
• Log P: 2.630067
• 摩尔折射率: 128.0447 cm^3
• 极化性: 48.96186 Å^3
• 极化表面积: 77.46 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