N-(2-hydroxyethyl)-N-methyl-2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamide

• ChemBase编号: 217759
• 分子式: C20H25NO5
• 平均质量: 359.4162
• 单一同位素质量: 359.17327291
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CC(=O)N(CCO)C
• Canonical SMILES: OCCN(C(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C)C
• InChI: InChI=1S/C20H25NO5/c1-12-14-9-13-5-6-20(2,3)26-16(13)11-17(14)25-19(24)15(12)10-18(23)21(4)7-8-22/h9,11,22H,5-8,10H2,1-4H3
• InChIKey: QWHIAQKTOAYBLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-N-methyl-2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamide
• IUPAC传统名: N-(2-hydroxyethyl)-N-methyl-2-{4,8,8-trimethyl-2-oxo-6H,7H-pyrano[3,2-g]chromen-3-yl}acetamide

登记号

• PubChem SID: 164273669
• PubChem CID: 16407755

理论计算性质

• Acid pKa: 14.701242
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5768766
• LogD (pH = 7.4): 1.5768766
• Log P: 1.5768768
• 摩尔折射率: 97.7928 cm^3
• 极化性: 37.67554 Å^3
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 4
• 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