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

• ChemBase编号: 197561
• 分子式: C22H21NO5
• 平均质量: 379.40584
• 单一同位素质量: 379.14197278
• SMILES: c1(c2c(oc(=O)c1)cc(OCC(=O)NCC1OCCC1)cc2)c1ccccc1
• Canonical SMILES: O=C(COc1ccc2c(c1)oc(=O)cc2c1ccccc1)NCC1CCCO1
• InChI: InChI=1S/C22H21NO5/c24-21(23-13-17-7-4-10-26-17)14-27-16-8-9-18-19(15-5-2-1-3-6-15)12-22(25)28-20(18)11-16/h1-3,5-6,8-9,11-12,17H,4,7,10,13-14H2,(H,23,24)
• InChIKey: WLWIUTBUEKNDSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-oxo-4-phenyl-2H-chromen-7-yl)oxy]-N-(oxolan-2-ylmethyl)acetamide
• IUPAC传统名: 2-[(2-oxo-4-phenylchromen-7-yl)oxy]-N-(oxolan-2-ylmethyl)acetamide

登记号

• PubChem SID: 164253471
• PubChem CID: 3727038

理论计算性质

• Acid pKa: 14.443121
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3721926
• LogD (pH = 7.4): 2.3721926
• Log P: 2.3721926
• 摩尔折射率: 112.6227 cm^3
• 极化性: 40.02987 Å^3
• 极化表面积: 73.86 Å^2
• 可自由旋转的化学键: 6
• 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