methyl 2-{8-[(dimethylamino)methyl]-7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl}acetate

• ChemBase编号: 199629
• 分子式: C16H19NO5
• 平均质量: 305.32576
• 单一同位素质量: 305.12632271
• SMILES: c12oc(=O)c(c(c2ccc(c1CN(C)C)O)C)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)ccc(c2CN(C)C)O
• InChI: InChI=1S/C16H19NO5/c1-9-10-5-6-13(18)12(8-17(2)3)15(10)22-16(20)11(9)7-14(19)21-4/h5-6,18H,7-8H2,1-4H3
• InChIKey: VEOXGAXRNAICCW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164255539
• PubChem CID: 5417156

理论计算性质

• Acid pKa: 6.58311
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9511127
• LogD (pH = 7.4): 0.06366076
• Log P: 0.06653468
• 摩尔折射率: 81.7468 cm^3
• 极化性: 31.507086 Å^3
• 极化表面积: 76.07 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