N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamide

• ChemBase编号: 213221
• 分子式: C21H19NO6
• 平均质量: 381.37866
• 单一同位素质量: 381.12123733
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CC(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CC(=O)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H19NO6/c1-12-15-5-4-14(25-2)8-18(15)28-21(24)16(12)9-20(23)22-10-13-3-6-17-19(7-13)27-11-26-17/h3-8H,9-11H2,1-2H3,(H,22,23)
• InChIKey: MZYVBQAPXBGUES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(7-methoxy-4-methyl-2-oxochromen-3-yl)acetamide

登记号

• PubChem SID: 164269131
• PubChem CID: 4966832

理论计算性质

• Acid pKa: 14.392185
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2094004
• LogD (pH = 7.4): 2.2094004
• Log P: 2.2094004
• 摩尔折射率: 100.0157 cm^3
• 极化性: 38.879387 Å^3
• 极化表面积: 83.09 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