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

• ChemBase编号: 216313
• 分子式: C27H23NO4S
• 平均质量: 457.54082
• 单一同位素质量: 457.13477922
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)c1ccccc1)c2)C)CC(=O)NCCc1cscc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)oc(c1c1ccccc1)C)NCCc1cscc1
• InChI: InChI=1S/C27H23NO4S/c1-16-20-12-22-24(31-17(2)26(22)19-6-4-3-5-7-19)14-23(20)32-27(30)21(16)13-25(29)28-10-8-18-9-11-33-15-18/h3-7,9,11-12,14-15H,8,10,13H2,1-2H3,(H,28,29)
• InChIKey: RWSKPEBRTUGCLP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164272223
• PubChem CID: 16406702

理论计算性质

• Log P: 4.8188515
• 摩尔折射率: 128.7734 cm^3
• 极化性: 51.45838 Å^3
• 极化表面积: 68.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.70014
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.8188515
• LogD (pH = 7.4): 4.8188515

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds