N-[2-(thiophen-3-yl)ethyl]-2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamide

• ChemBase编号: 216149
• 分子式: C22H21NO4S
• 平均质量: 395.47144
• 单一同位素质量: 395.11912916
• SMILES: c1(c2c3c(c(cc2oc(=O)c1CC(=O)NCCc1cscc1)C)c(co3)C)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)c1occ(c1c(c2)C)C)NCCc1ccsc1
• InChI: InChI=1S/C22H21NO4S/c1-12-8-17-20(21-19(12)13(2)10-26-21)14(3)16(22(25)27-17)9-18(24)23-6-4-15-5-7-28-11-15/h5,7-8,10-11H,4,6,9H2,1-3H3,(H,23,24)
• InChIKey: MRVNLUUFEUCGSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(thiophen-3-yl)ethyl]-2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamide
• IUPAC传统名: N-[2-(thiophen-3-yl)ethyl]-2-{3,4,9-trimethyl-7-oxofuro[2,3-f]chromen-8-yl}acetamide

登记号

• PubChem SID: 164272059
• PubChem CID: 8015879

理论计算性质

• Acid pKa: 14.661502
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9989076
• LogD (pH = 7.4): 3.9989076
• Log P: 3.9989076
• 摩尔折射率: 108.5699 cm^3
• 极化性: 42.26196 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