(2Z)-7-{[bis(2-methoxyethyl)amino]methyl}-6-hydroxy-2-[(2,3,4-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-3-one

• ChemBase编号: 208477
• 分子式: C25H31NO8
• 平均质量: 473.51554
• 单一同位素质量: 473.20496696
• SMILES: c12O/C(=C\c3c(c(c(cc3)OC)OC)OC)/C(=O)c2ccc(c1CN(CCOC)CCOC)O
• Canonical SMILES: COCCN(Cc1c(O)ccc2c1O/C(=C\c1ccc(c(c1OC)OC)OC)/C2=O)CCOC
• InChI: InChI=1S/C25H31NO8/c1-29-12-10-26(11-13-30-2)15-18-19(27)8-7-17-22(28)21(34-24(17)18)14-16-6-9-20(31-3)25(33-5)23(16)32-4/h6-9,14,27H,10-13,15H2,1-5H3/b21-14-
• InChIKey: VVQATCUKPIAOHR-STZFKDTASA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-7-{[bis(2-methoxyethyl)amino]methyl}-6-hydroxy-2-[(2,3,4-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-3-one
• IUPAC传统名: (2Z)-7-{[bis(2-methoxyethyl)amino]methyl}-6-hydroxy-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-3-one

登记号

• PubChem SID: 164264387
• PubChem CID: 1783975

理论计算性质

• Acid pKa: 7.454009
• 质子受体: 9
• 质子供体: 1
• LogD (pH = 5.5): 0.8266882
• LogD (pH = 7.4): 1.4544904
• Log P: 1.5453324
• 摩尔折射率: 129.0465 cm^3
• 极化性: 49.267143 Å^3
• 极化表面积: 95.92 Å^2
• 可自由旋转的化学键: 12
• 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