2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]-N-[4-(propan-2-yl)phenyl]acetamide

• ChemBase编号: 195495
• 分子式: C21H21NO4
• 平均质量: 351.39574
• 单一同位素质量: 351.14705816
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)Nc1ccc(cc1)C(C)C)C
• Canonical SMILES: O=C(Nc1ccc(cc1)C(C)C)COc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C21H21NO4/c1-13(2)15-4-6-16(7-5-15)22-20(23)12-25-17-8-9-18-14(3)10-21(24)26-19(18)11-17/h4-11,13H,12H2,1-3H3,(H,22,23)
• InChIKey: NBMRVRCFUWTNPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]-N-[4-(propan-2-yl)phenyl]acetamide
• IUPAC传统名: N-(4-isopropylphenyl)-2-[(4-methyl-2-oxochromen-7-yl)oxy]acetamide

登记号

• PubChem SID: 164251405
• PubChem CID: 1082767

理论计算性质

• Acid pKa: 12.653848
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.0823774
• LogD (pH = 7.4): 4.082375
• Log P: 4.0823774
• 摩尔折射率: 100.8465 cm^3
• 极化性: 38.132996 Å^3
• 极化表面积: 64.63 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