(3Z)-3-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethylidene]-2,3-dihydro-1H-indol-2-one

• ChemBase编号: 191042
• 分子式: C19H17NO5
• 平均质量: 339.34198
• 单一同位素质量: 339.11067265
• SMILES: C\1(=C/C(=O)c2cc(c(c(c2)OC)OC)OC)/C(=O)Nc2c1cccc2
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)/C=C/1\C(=O)Nc2c1cccc2
• InChI: InChI=1S/C19H17NO5/c1-23-16-8-11(9-17(24-2)18(16)25-3)15(21)10-13-12-6-4-5-7-14(12)20-19(13)22/h4-10H,1-3H3,(H,20,22)/b13-10-
• InChIKey: VLARYZURBZCEOD-RAXLEYEMSA-N

名称和登记号

名称

• IUPAC标准名: (3Z)-3-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethylidene]-2,3-dihydro-1H-indol-2-one
• IUPAC传统名: (3Z)-3-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethylidene]-1H-indol-2-one

登记号

• PubChem SID: 164246952
• PubChem CID: 1761915

理论计算性质

• Acid pKa: 11.248158
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3694541
• LogD (pH = 7.4): 2.3693964
• Log P: 2.3694549
• 摩尔折射率: 94.4851 cm^3
• 极化性: 35.2033 Å^3
• 极化表面积: 73.86 Å^2
• 可自由旋转的化学键: 5
• 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