N-(1,1-dioxo-1λ6-thiolan-3-yl)-3-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}propanamide

• ChemBase编号: 226723
• 分子式: C22H27NO6S
• 平均质量: 433.51788
• 单一同位素质量: 433.15590859
• SMILES: S1(=O)(=O)CC(NC(=O)CCc2c(c3c(oc2=O)cc2OC(CCc2c3)(C)C)C)CC1
• Canonical SMILES: O=C(NC1CCS(=O)(=O)C1)CCc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C
• InChI: InChI=1S/C22H27NO6S/c1-13-16(4-5-20(24)23-15-7-9-30(26,27)12-15)21(25)28-19-11-18-14(10-17(13)19)6-8-22(2,3)29-18/h10-11,15H,4-9,12H2,1-3H3,(H,23,24)
• InChIKey: JHFLIZBZAZEBEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-3-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}propanamide
• IUPAC传统名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-3-{4,8,8-trimethyl-2-oxo-6H,7H-pyrano[3,2-g]chromen-3-yl}propanamide

登记号

• PubChem SID: 164282633
• PubChem CID: 71753877

理论计算性质

• Acid pKa: 14.707488
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2679536
• LogD (pH = 7.4): 1.267955
• Log P: 1.267955
• 摩尔折射率: 111.7558 cm^3
• 极化性: 44.218155 Å^3
• 极化表面积: 98.77 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