2-(5-{[(2Z)-5,6-dimethoxy-1-oxo-2,3-dihydro-1H-inden-2-ylidene]methyl}-2-methoxyphenoxy)acetamide

• ChemBase编号: 228133
• 分子式: C21H21NO6
• 平均质量: 383.39454
• 单一同位素质量: 383.1368874
• SMILES: C\1(=C/c2cc(OCC(=O)N)c(cc2)OC)/C(=O)c2c(C1)cc(c(c2)OC)OC
• Canonical SMILES: COc1ccc(cc1OCC(=O)N)/C=C\1/Cc2c(C1=O)cc(c(c2)OC)OC
• InChI: InChI=1S/C21H21NO6/c1-25-16-5-4-12(7-19(16)28-11-20(22)23)6-14-8-13-9-17(26-2)18(27-3)10-15(13)21(14)24/h4-7,9-10H,8,11H2,1-3H3,(H2,22,23)/b14-6-
• InChIKey: OLJBLSPXSDTUBH-NSIKDUERSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{[(2Z)-5,6-dimethoxy-1-oxo-2,3-dihydro-1H-inden-2-ylidene]methyl}-2-methoxyphenoxy)acetamide
• IUPAC传统名: 2-(5-{[(2Z)-5,6-dimethoxy-1-oxo-3H-inden-2-ylidene]methyl}-2-methoxyphenoxy)acetamide

登记号

• PubChem SID: 164284043
• PubChem CID: 71755251

理论计算性质

• Acid pKa: 15.10532
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9313582
• LogD (pH = 7.4): 1.9313582
• Log P: 1.9313582
• 摩尔折射率: 103.6317 cm^3
• 极化性: 39.58804 Å^3
• 极化表面积: 97.08 Å^2
• 可自由旋转的化学键: 7
• 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