4-methyl-7-[(E)-(pyridin-3-ylmethylidene)amino]-2H-chromen-2-one

• ChemBase编号: 180697
• 分子式: C16H12N2O2
• 平均质量: 264.27868
• 单一同位素质量: 264.08987763
• SMILES: c12oc(=O)cc(c1ccc(c2)/N=C/c1cnccc1)C
• Canonical SMILES: O=c1cc(C)c2c(o1)cc(cc2)/N=C/c1cccnc1
• InChI: InChI=1S/C16H12N2O2/c1-11-7-16(19)20-15-8-13(4-5-14(11)15)18-10-12-3-2-6-17-9-12/h2-10H,1H3/b18-10+
• InChIKey: WIOWCDBIPYEKFJ-VCHYOVAHSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-7-[(E)-(pyridin-3-ylmethylidene)amino]-2H-chromen-2-one
• IUPAC传统名: 4-methyl-7-[(E)-(pyridin-3-ylmethylidene)amino]chromen-2-one

登记号

• PubChem SID: 164236607
• PubChem CID: 927470

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7066476
• LogD (pH = 7.4): 2.7389116
• Log P: 2.7393427
• 摩尔折射率: 79.0033 cm^3
• 极化性: 28.771246 Å^3
• 极化表面积: 51.55 Å^2
• 可自由旋转的化学键: 2
• 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