N-(1,1-dioxo-1λ6-thiolan-3-yl)-3-{5-methoxy-4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-3-yl}propanamide

• ChemBase编号: 219619
• 分子式: C23H29NO7S
• 平均质量: 463.54386
• 单一同位素质量: 463.16647327
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NC1CS(=O)(=O)CC1)C)c(cc1c2CCC(O1)(C)C)OC
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(C)c(CCC(=O)NC1CCS(=O)(=O)C1)c(=O)o2
• InChI: InChI=1S/C23H29NO7S/c1-13-15(5-6-19(25)24-14-8-10-32(27,28)12-14)22(26)30-21-16-7-9-23(2,3)31-17(16)11-18(29-4)20(13)21/h11,14H,5-10,12H2,1-4H3,(H,24,25)
• InChIKey: KXFZKNNVQMOPGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-3-{5-methoxy-4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-3-yl}propanamide
• IUPAC传统名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-3-{5-methoxy-4,8,8-trimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-3-yl}propanamide

登记号

• PubChem SID: 164275529
• PubChem CID: 16409514

理论计算性质

• Acid pKa: 14.647921
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1102823
• LogD (pH = 7.4): 1.1102836
• Log P: 1.1102837
• 摩尔折射率: 118.219 cm^3
• 极化性: 46.76424 Å^3
• 极化表面积: 108.0 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