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

• ChemBase编号: 216452
• 分子式: C22H21NO4S
• 平均质量: 395.47144
• 单一同位素质量: 395.11912916
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)NCCc1cscc1
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C)NCCc1cscc1
• InChI: InChI=1S/C22H21NO4S/c1-13-11-26-19-10-20-18(9-17(13)19)14(2)16(22(25)27-20)3-4-21(24)23-7-5-15-6-8-28-12-15/h6,8-12H,3-5,7H2,1-2H3,(H,23,24)
• InChIKey: JBGOSALCRHJKPU-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164272362
• PubChem CID: 8016118

理论计算性质

• Acid pKa: 15.095054
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9300542
• LogD (pH = 7.4): 3.9300547
• Log P: 3.930055
• 摩尔折射率: 108.1297 cm^3
• 极化性: 42.33659 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