N-[(3,4-dimethoxyphenyl)methyl]-N-(2-hydroxyethyl)-2-[(2-oxo-2H-chromen-7-yl)oxy]acetamide

• ChemBase编号: 218553
• 分子式: C22H23NO7
• 平均质量: 413.42052
• 单一同位素质量: 413.14745208
• SMILES: o1c2c(ccc1=O)ccc(c2)OCC(=O)N(Cc1cc(c(cc1)OC)OC)CCO
• Canonical SMILES: OCCN(C(=O)COc1ccc2c(c1)oc(=O)cc2)Cc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C22H23NO7/c1-27-18-7-3-15(11-20(18)28-2)13-23(9-10-24)21(25)14-29-17-6-4-16-5-8-22(26)30-19(16)12-17/h3-8,11-12,24H,9-10,13-14H2,1-2H3
• InChIKey: ARFGUMOQWHZCJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-dimethoxyphenyl)methyl]-N-(2-hydroxyethyl)-2-[(2-oxo-2H-chromen-7-yl)oxy]acetamide
• IUPAC传统名: N-[(3,4-dimethoxyphenyl)methyl]-N-(2-hydroxyethyl)-2-[(2-oxochromen-7-yl)oxy]acetamide

登记号

• PubChem SID: 164274463
• PubChem CID: 16408510

理论计算性质

• Acid pKa: 15.527105
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4631097
• LogD (pH = 7.4): 1.4631097
• Log P: 1.4631097
• 摩尔折射率: 109.5433 cm^3
• 极化性: 42.08618 Å^3
• 极化表面积: 94.53 Å^2
• 可自由旋转的化学键: 9
• 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