2-{5,9-dimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}-N-[3-(dimethylamino)propyl]acetamide

• ChemBase编号: 213943
• 分子式: C26H28N2O4
• 平均质量: 432.51152
• 单一同位素质量: 432.20490739
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NCCCN(C)C)C)cc1c(c2C)occ1c1ccccc1
• Canonical SMILES: CN(CCCNC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1c1ccccc1)C
• InChI: InChI=1S/C26H28N2O4/c1-16-19-13-21-22(18-9-6-5-7-10-18)15-31-24(21)17(2)25(19)32-26(30)20(16)14-23(29)27-11-8-12-28(3)4/h5-7,9-10,13,15H,8,11-12,14H2,1-4H3,(H,27,29)
• InChIKey: NXTLMTRZGLNBAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5,9-dimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}-N-[3-(dimethylamino)propyl]acetamide
• IUPAC传统名: 2-{5,9-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}-N-[3-(dimethylamino)propyl]acetamide

登记号

• PubChem SID: 164269853
• PubChem CID: 4869186

理论计算性质

• Acid pKa: 14.802184
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.09388712
• LogD (pH = 7.4): 1.5250859
• Log P: 3.4177394
• 摩尔折射率: 125.076 cm^3
• 极化性: 50.292305 Å^3
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 7
• 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