2-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide

• ChemBase编号: 212057
• 分子式: C21H26N2O5
• 平均质量: 386.44154
• 单一同位素质量: 386.18417194
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC)C)CC(=O)NCCCN1C(=O)CCC1
• Canonical SMILES: COc1ccc2c(c1C)oc(=O)c(c2C)CC(=O)NCCCN1CCCC1=O
• InChI: InChI=1S/C21H26N2O5/c1-13-15-7-8-17(27-3)14(2)20(15)28-21(26)16(13)12-18(24)22-9-5-11-23-10-4-6-19(23)25/h7-8H,4-6,9-12H2,1-3H3,(H,22,24)
• InChIKey: PASGPEQYFDOSCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
• IUPAC传统名: 2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide

登记号

• PubChem SID: 164267967
• PubChem CID: 4839707

理论计算性质

• Acid pKa: 14.740026
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9076163
• LogD (pH = 7.4): 0.90761673
• Log P: 0.90761673
• 摩尔折射率: 104.7284 cm^3
• 极化性: 40.120083 Å^3
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 7
• 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