ethyl 6-ethyl-7-methoxy-4-oxo-3-(2-phenyl-1,3-thiazol-4-yl)-4H-chromene-2-carboxylate

• ChemBase编号: 180932
• 分子式: C24H21NO5S
• 平均质量: 435.49224
• 单一同位素质量: 435.11404378
• SMILES: c1(c(oc2c(c1=O)cc(c(c2)OC)CC)C(=O)OCC)c1nc(sc1)c1ccccc1
• Canonical SMILES: CCOC(=O)c1oc2cc(OC)c(cc2c(=O)c1c1csc(n1)c1ccccc1)CC
• InChI: InChI=1S/C24H21NO5S/c1-4-14-11-16-19(12-18(14)28-3)30-22(24(27)29-5-2)20(21(16)26)17-13-31-23(25-17)15-9-7-6-8-10-15/h6-13H,4-5H2,1-3H3
• InChIKey: MABISOXIIZETBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 6-ethyl-7-methoxy-4-oxo-3-(2-phenyl-1,3-thiazol-4-yl)-4H-chromene-2-carboxylate
• IUPAC传统名: ethyl 6-ethyl-7-methoxy-4-oxo-3-(2-phenyl-1,3-thiazol-4-yl)chromene-2-carboxylate

登记号

• PubChem SID: 164236842
• PubChem CID: 1747756

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.570962
• LogD (pH = 7.4): 5.5709624
• Log P: 5.5709624
• 摩尔折射率: 128.6066 cm^3
• 极化性: 45.746105 Å^3
• 极化表面积: 74.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds