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

• ChemBase编号: 218807
• 分子式: C24H34N2O5
• 平均质量: 430.53716
• 单一同位素质量: 430.2467722
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NCCCN(C)C)C)c(cc1c2CCC(O1)(C)C)OC
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(C)c(CCC(=O)NCCCN(C)C)c(=O)o2
• InChI: InChI=1S/C24H34N2O5/c1-15-16(8-9-20(27)25-12-7-13-26(4)5)23(28)30-22-17-10-11-24(2,3)31-18(17)14-19(29-6)21(15)22/h14H,7-13H2,1-6H3,(H,25,27)
• InChIKey: LVLUSKSLHWUXHO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164274717
• PubChem CID: 16408754

理论计算性质

• Acid pKa: 15.280724
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9150489
• LogD (pH = 7.4): 0.5161508
• Log P: 2.4088044
• 摩尔折射率: 120.5525 cm^3
• 极化性: 46.612366 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