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

• ChemBase编号: 216478
• 分子式: C21H19NO4S
• 平均质量: 381.44486
• 单一同位素质量: 381.10347909
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)NCCc1cscc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C)NCCc1cscc1
• InChI: InChI=1S/C21H19NO4S/c1-12-10-25-18-9-19-16(7-15(12)18)13(2)17(21(24)26-19)8-20(23)22-5-3-14-4-6-27-11-14/h4,6-7,9-11H,3,5,8H2,1-2H3,(H,22,23)
• InChIKey: PZFGAGOOCUIUKZ-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-(thiophen-3-yl)ethyl]acetamide
• IUPAC传统名: 2-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}-N-[2-(thiophen-3-yl)ethyl]acetamide

登记号

• PubChem SID: 164272388
• PubChem CID: 8016138

理论计算性质

• Acid pKa: 14.700966
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.485486
• LogD (pH = 7.4): 3.485486
• Log P: 3.485486
• 摩尔折射率: 103.5287 cm^3
• 极化性: 40.496643 Å^3
• 极化表面积: 68.54 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