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

• ChemBase编号: 216257
• 分子式: C26H21NO4S
• 平均质量: 443.51424
• 单一同位素质量: 443.11912916
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccccc1)c2)C)CC(=O)NCCc1cscc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccccc1)NCCc1cscc1
• InChI: InChI=1S/C26H21NO4S/c1-16-19-11-21-22(18-5-3-2-4-6-18)14-30-23(21)13-24(19)31-26(29)20(16)12-25(28)27-9-7-17-8-10-32-15-17/h2-6,8,10-11,13-15H,7,9,12H2,1H3,(H,27,28)
• InChIKey: WSVFHTYUNNJUMW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164272167
• PubChem CID: 16406663

理论计算性质

• Acid pKa: 14.721185
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.61929
• LogD (pH = 7.4): 4.61929
• Log P: 4.61929
• 摩尔折射率: 123.6237 cm^3
• 极化性: 49.694653 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

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds