N-[2-(thiophen-3-yl)ethyl]-2-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide

• ChemBase编号: 216399
• 分子式: C22H21NO4S
• 平均质量: 395.47144
• 单一同位素质量: 395.11912916
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NCCc1cscc1)C)cc1c(c2C)occ1C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1C)NCCc1cscc1
• InChI: InChI=1S/C22H21NO4S/c1-12-10-26-20-14(3)21-17(8-16(12)20)13(2)18(22(25)27-21)9-19(24)23-6-4-15-5-7-28-11-15/h5,7-8,10-11H,4,6,9H2,1-3H3,(H,23,24)
• InChIKey: BYODLKVTYGQNKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(thiophen-3-yl)ethyl]-2-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide
• IUPAC传统名: N-[2-(thiophen-3-yl)ethyl]-2-{3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamide

登记号

• PubChem SID: 164272309
• PubChem CID: 8016077

理论计算性质

• Acid pKa: 14.729728
• 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: 42.261387 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