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

• ChemBase编号: 212220
• 分子式: C21H25NO5
• 平均质量: 371.4269
• 单一同位素质量: 371.17327291
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)NCCCOC(C)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C)NCCCOC(C)C
• InChI: InChI=1S/C21H25NO5/c1-12(2)25-7-5-6-22-20(23)9-17-14(4)16-8-15-13(3)11-26-18(15)10-19(16)27-21(17)24/h8,10-12H,5-7,9H2,1-4H3,(H,22,23)
• InChIKey: JIHNDORHMZXPNQ-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-[3-(propan-2-yloxy)propyl]acetamide
• IUPAC传统名: 2-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}-N-(3-isopropoxypropyl)acetamide

登记号

• PubChem SID: 164268130
• PubChem CID: 4964422

理论计算性质

• Acid pKa: 14.763696
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.478277
• LogD (pH = 7.4): 2.478277
• Log P: 2.478277
• 摩尔折射率: 102.1316 cm^3
• 极化性: 40.31123 Å^3
• 极化表面积: 77.77 Å^2
• 可自由旋转的化学键: 7
• 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