N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-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: 218002
• 分子式: C23H27NO7S
• 平均质量: 461.52798
• 单一同位素质量: 461.15082321
• SMILES: S1(=O)(=O)CC(C=C1)NC(=O)CCc1c(c2c(oc1=O)c1c(OC(CC1)(C)C)cc2OC)C
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(C)c(CCC(=O)NC1C=CS(=O)(=O)C1)c(=O)o2
• InChI: InChI=1S/C23H27NO7S/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/h8,10-11,14H,5-7,9,12H2,1-4H3,(H,24,25)
• InChIKey: IDHQOYBKXFUWFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-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-2,3-dihydro-1λ^6-thiophen-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: 164273912
• PubChem CID: 16407988

理论计算性质

• Acid pKa: 13.203103
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4264475
• LogD (pH = 7.4): 1.4264479
• Log P: 1.4264485
• 摩尔折射率: 118.1291 cm^3
• 极化性: 46.51669 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