2-{[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxo-4H-chromen-7-yl]oxy}-N-(hydroxymethyl)acetamide

• ChemBase编号: 182302
• 分子式: C22H21NO7
• 平均质量: 411.40464
• 单一同位素质量: 411.13180202
• SMILES: c1(c(=O)c2c(oc1C)cc(OCC(=O)NCO)cc2)c1cc2c(OCCCO2)cc1
• Canonical SMILES: OCNC(=O)COc1ccc2c(c1)oc(c(c2=O)c1ccc2c(c1)OCCCO2)C
• InChI: InChI=1S/C22H21NO7/c1-13-21(14-3-6-17-19(9-14)28-8-2-7-27-17)22(26)16-5-4-15(10-18(16)30-13)29-11-20(25)23-12-24/h3-6,9-10,24H,2,7-8,11-12H2,1H3,(H,23,25)
• InChIKey: CTANGDFFNJQRQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxo-4H-chromen-7-yl]oxy}-N-(hydroxymethyl)acetamide
• IUPAC传统名: 2-{[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxochromen-7-yl]oxy}-N-(hydroxymethyl)acetamide

登记号

• PubChem SID: 164238212
• PubChem CID: 1803572

理论计算性质

• Acid pKa: 11.210137
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.269777
• LogD (pH = 7.4): 1.2697182
• Log P: 1.2697778
• 摩尔折射率: 107.7506 cm^3
• 极化性: 41.34694 Å^3
• 极化表面积: 103.32 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: Rare Derivatives of Natural Compounds