(2Z)-5,6-dimethoxy-2-(quinolin-6-ylmethylidene)-2,3-dihydro-1H-inden-1-one

• ChemBase编号: 227863
• 分子式: C21H17NO3
• 平均质量: 331.36458
• 单一同位素质量: 331.12084341
• SMILES: C\1(=C/c2cc3c(nccc3)cc2)/C(=O)c2c(C1)cc(c(c2)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)C/C(=C/c1ccc3c(c1)cccn3)/C2=O
• InChI: InChI=1S/C21H17NO3/c1-24-19-11-15-10-16(21(23)17(15)12-20(19)25-2)9-13-5-6-18-14(8-13)4-3-7-22-18/h3-9,11-12H,10H2,1-2H3/b16-9-
• InChIKey: KXDAEFRBZJGKHM-SXGWCWSVSA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-5,6-dimethoxy-2-(quinolin-6-ylmethylidene)-2,3-dihydro-1H-inden-1-one
• IUPAC传统名: (2Z)-5,6-dimethoxy-2-(quinolin-6-ylmethylidene)-3H-inden-1-one

登记号

• PubChem SID: 164283773
• PubChem CID: 71754981

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6960914
• LogD (pH = 7.4): 3.7328236
• Log P: 3.7333148
• 摩尔折射率: 96.7198 cm^3
• 极化性: 38.115734 Å^3
• 极化表面积: 48.42 Å^2
• 可自由旋转的化学键: 3
• 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