methyl 2-[7-hydroxy-4-methyl-8-(morpholin-4-ylmethyl)-2-oxo-2H-chromen-3-yl]acetate

• ChemBase编号: 227584
• 分子式: C18H21NO6
• 平均质量: 347.36244
• 单一同位素质量: 347.1368874
• SMILES: c12oc(=O)c(c(c2ccc(c1CN1CCOCC1)O)C)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)ccc(c2CN1CCOCC1)O
• InChI: InChI=1S/C18H21NO6/c1-11-12-3-4-15(20)14(10-19-5-7-24-8-6-19)17(12)25-18(22)13(11)9-16(21)23-2/h3-4,20H,5-10H2,1-2H3
• InChIKey: JRYVGESKMBHEHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[7-hydroxy-4-methyl-8-(morpholin-4-ylmethyl)-2-oxo-2H-chromen-3-yl]acetate
• IUPAC传统名: methyl 2-[7-hydroxy-4-methyl-8-(morpholin-4-ylmethyl)-2-oxochromen-3-yl]acetate

登记号

• PubChem SID: 164283494
• PubChem CID: 71754712

理论计算性质

• Acid pKa: 6.3383064
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.06258119
• LogD (pH = 7.4): 0.48672515
• Log P: 0.6097863
• 摩尔折射率: 90.8213 cm^3
• 极化性: 35.17966 Å^3
• 极化表面积: 85.3 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