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

• ChemBase编号: 216380
• 分子式: C23H23NO4S
• 平均质量: 409.49802
• 单一同位素质量: 409.13477922
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)NCCc1cscc1
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C)NCCc1cscc1
• InChI: InChI=1S/C23H23NO4S/c1-13-15(3)27-20-11-21-19(10-18(13)20)14(2)17(23(26)28-21)4-5-22(25)24-8-6-16-7-9-29-12-16/h7,9-12H,4-6,8H2,1-3H3,(H,24,25)
• InChIKey: VJPKVNXKPMQSDA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164272290
• PubChem CID: 8016061

理论计算性质

• Acid pKa: 15.105174
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.129616
• LogD (pH = 7.4): 4.1296163
• Log P: 4.1296163
• 摩尔折射率: 113.2794 cm^3
• 极化性: 44.09904 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