2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(propan-2-yl)acetamide

• ChemBase编号: 214693
• 分子式: C17H21NO5
• 平均质量: 319.35234
• 单一同位素质量: 319.14197278
• SMILES: c12oc(=O)c(c(c1ccc(c2OC)OC)C)CC(=O)NC(C)C
• Canonical SMILES: COc1c(OC)ccc2c1oc(=O)c(c2C)CC(=O)NC(C)C
• InChI: InChI=1S/C17H21NO5/c1-9(2)18-14(19)8-12-10(3)11-6-7-13(21-4)16(22-5)15(11)23-17(12)20/h6-7,9H,8H2,1-5H3,(H,18,19)
• InChIKey: GJEXWJDCCMGTJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(propan-2-yl)acetamide
• IUPAC传统名: 2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-isopropylacetamide

登记号

• PubChem SID: 164270603
• PubChem CID: 4968070

理论计算性质

• Acid pKa: 14.568347
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4774054
• LogD (pH = 7.4): 1.4774054
• Log P: 1.4774055
• 摩尔折射率: 85.2668 cm^3
• 极化性: 33.024117 Å^3
• 极化表面积: 73.86 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