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

• ChemBase编号: 211324
• 分子式: C18H19NO4
• 平均质量: 313.34776
• 单一同位素质量: 313.13140809
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C)C
• InChI: InChI=1S/C18H19NO4/c1-9(2)19-17(20)6-14-11(4)13-5-12-10(3)8-22-15(12)7-16(13)23-18(14)21/h5,7-9H,6H2,1-4H3,(H,19,20)
• InChIKey: JVJWAXWHTVWGRJ-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-(propan-2-yl)acetamide
• IUPAC传统名: 2-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}-N-isopropylacetamide

登记号

• PubChem SID: 164267234
• PubChem CID: 4838106

理论计算性质

• Acid pKa: 14.682995
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4652927
• LogD (pH = 7.4): 2.4652927
• Log P: 2.465293
• 摩尔折射率: 86.2227 cm^3
• 极化性: 34.091816 Å^3
• 极化表面积: 68.54 Å^2
• 可自由旋转的化学键: 3
• 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