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

• ChemBase编号: 213802
• 分子式: C26H28N2O4
• 平均质量: 432.51152
• 单一同位素质量: 432.20490739
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccccc1)c2)C)CCC(=O)NCCCN(C)C
• Canonical SMILES: CN(CCCNC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccccc1)C
• InChI: InChI=1S/C26H28N2O4/c1-17-19(10-11-25(29)27-12-7-13-28(2)3)26(30)32-24-15-23-21(14-20(17)24)22(16-31-23)18-8-5-4-6-9-18/h4-6,8-9,14-16H,7,10-13H2,1-3H3,(H,27,29)
• InChIKey: LMJYKNNPVSSLQX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164269712
• PubChem CID: 4868950

理论计算性质

• Acid pKa: 15.533451
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.025033498
• LogD (pH = 7.4): 1.4562331
• Log P: 3.3488867
• 摩尔折射率: 124.6358 cm^3
• 极化性: 50.37144 Å^3
• 极化表面积: 71.78 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