methyl 2-[7-hydroxy-4-methyl-2-oxo-8-(pyrrolidin-1-ylmethyl)-2H-chromen-3-yl]acetate

• ChemBase编号: 198915
• 分子式: C18H21NO5
• 平均质量: 331.36304
• 单一同位素质量: 331.14197278
• SMILES: c12oc(=O)c(c(c2ccc(c1CN1CCCC1)O)C)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)ccc(c2CN1CCCC1)O
• InChI: InChI=1S/C18H21NO5/c1-11-12-5-6-15(20)14(10-19-7-3-4-8-19)17(12)24-18(22)13(11)9-16(21)23-2/h5-6,20H,3-4,7-10H2,1-2H3
• InChIKey: GWYINCCJRGTRLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[7-hydroxy-4-methyl-2-oxo-8-(pyrrolidin-1-ylmethyl)-2H-chromen-3-yl]acetate
• IUPAC传统名: methyl 2-[7-hydroxy-4-methyl-2-oxo-8-(pyrrolidin-1-ylmethyl)chromen-3-yl]acetate

登记号

• PubChem SID: 164254825
• PubChem CID: 5417129

理论计算性质

• Acid pKa: 6.587909
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6352725
• LogD (pH = 7.4): 0.38624546
• Log P: 0.41988567
• 摩尔折射率: 89.2878 cm^3
• 极化性: 34.457756 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