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

• ChemBase编号: 195696
• 分子式: C21H23NO6S
• 平均质量: 417.47542
• 单一同位素质量: 417.12460846
• SMILES: S1(=O)(=O)CC(NC(=O)CCc2c(c3c(oc2=O)cc2c(c(c(o2)C)C)c3)C)CC1
• Canonical SMILES: O=C(NC1CCS(=O)(=O)C1)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
• InChI: InChI=1S/C21H23NO6S/c1-11-13(3)27-18-9-19-17(8-16(11)18)12(2)15(21(24)28-19)4-5-20(23)22-14-6-7-29(25,26)10-14/h8-9,14H,4-7,10H2,1-3H3,(H,22,23)
• InChIKey: JOEFIISZJWABTM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164251606
• PubChem CID: 3747794

理论计算性质

• Acid pKa: 14.660914
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1161221
• LogD (pH = 7.4): 1.1161234
• Log P: 1.1161234
• 摩尔折射率: 107.357 cm^3
• 极化性: 43.01702 Å^3
• 极化表面积: 102.68 Å^2
• 可自由旋转的化学键: 4
• 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