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

• ChemBase编号: 219335
• 分子式: C26H38N2O5
• 平均质量: 458.59032
• 单一同位素质量: 458.27807233
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NCC(CN(C)C)(C)C)C)c(cc1c2CCC(O1)(C)C)OC
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(C)c(CCC(=O)NCC(CN(C)C)(C)C)c(=O)o2
• InChI: InChI=1S/C26H38N2O5/c1-16-17(9-10-21(29)27-14-25(2,3)15-28(6)7)24(30)32-23-18-11-12-26(4,5)33-19(18)13-20(31-8)22(16)23/h13H,9-12,14-15H2,1-8H3,(H,27,29)
• InChIKey: DQEWNXVOGMHBHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethylamino)-2,2-dimethylpropyl]-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-[3-(dimethylamino)-2,2-dimethylpropyl]-3-{5-methoxy-4,8,8-trimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-3-yl}propanamide

登记号

• PubChem SID: 164275245
• PubChem CID: 16409242

理论计算性质

• Acid pKa: 15.361488
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.049515214
• LogD (pH = 7.4): 1.4670846
• Log P: 3.3804796
• 摩尔折射率: 129.3118 cm^3
• 极化性: 50.29087 Å^3
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 8
• 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