N-(1,1-dioxo-1λ6-thiolan-3-yl)-2-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide

• ChemBase编号: 226817
• 分子式: C20H21NO6S
• 平均质量: 403.44884
• 单一同位素质量: 403.1089584
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NC1CS(=O)(=O)CC1)C)cc1c(c2C)occ1C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1C)NC1CCS(=O)(=O)C1
• InChI: InChI=1S/C20H21NO6S/c1-10-8-26-18-12(3)19-15(6-14(10)18)11(2)16(20(23)27-19)7-17(22)21-13-4-5-28(24,25)9-13/h6,8,13H,4-5,7,9H2,1-3H3,(H,21,22)
• InChIKey: OMCIUZCJJWLCKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-2-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide
• IUPAC传统名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-2-{3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamide

登记号

• PubChem SID: 164282727
• PubChem CID: 71753967

理论计算性质

• Acid pKa: 14.507482
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9854148
• LogD (pH = 7.4): 0.9854148
• Log P: 0.98541486
• 摩尔折射率: 102.6475 cm^3
• 极化性: 41.184673 Å^3
• 极化表面积: 102.68 Å^2
• 可自由旋转的化学键: 3
• 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