2-[(3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]-N-[2-(pyridin-2-yl)ethyl]acetamide

• ChemBase编号: 227073
• 分子式: C27H26N2O4
• 平均质量: 442.50634
• 单一同位素质量: 442.18925732
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=O)NCCc1ncccc1)C)Cc1ccccc1
• Canonical SMILES: O=C(COc1ccc2c(c1C)oc(=O)c(c2C)Cc1ccccc1)NCCc1ccccn1
• InChI: InChI=1S/C27H26N2O4/c1-18-22-11-12-24(32-17-25(30)29-15-13-21-10-6-7-14-28-21)19(2)26(22)33-27(31)23(18)16-20-8-4-3-5-9-20/h3-12,14H,13,15-17H2,1-2H3,(H,29,30)
• InChIKey: DWIREPBKRMZAFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]-N-[2-(pyridin-2-yl)ethyl]acetamide
• IUPAC传统名: 2-[(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxy]-N-[2-(pyridin-2-yl)ethyl]acetamide

登记号

• PubChem SID: 164282983
• PubChem CID: 71754211

理论计算性质

• Acid pKa: 14.587967
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.0884323
• LogD (pH = 7.4): 4.1318445
• Log P: 4.1324296
• 摩尔折射率: 125.8245 cm^3
• 极化性: 48.684498 Å^3
• 极化表面积: 77.52 Å^2
• 可自由旋转的化学键: 8
• 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