2-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}-N-(2-methoxyethyl)acetamide

• ChemBase编号: 213645
• 分子式: C18H19NO5
• 平均质量: 329.34716
• 单一同位素质量: 329.12632271
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)NCCOC
• Canonical SMILES: COCCNC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C18H19NO5/c1-10-9-23-15-8-16-13(6-12(10)15)11(2)14(18(21)24-16)7-17(20)19-4-5-22-3/h6,8-9H,4-5,7H2,1-3H3,(H,19,20)
• InChIKey: XZNBYAFLXSGYPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}-N-(2-methoxyethyl)acetamide
• IUPAC传统名: 2-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}-N-(2-methoxyethyl)acetamide

登记号

• PubChem SID: 164269555
• PubChem CID: 4868682

理论计算性质

• Acid pKa: 14.658906
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6449343
• LogD (pH = 7.4): 1.6449343
• Log P: 1.6449343
• 摩尔折射率: 88.0988 cm^3
• 极化性: 34.79353 Å^3
• 极化表面积: 77.77 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