6-ethyl-7-hydroxy-8-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-3-(1-methyl-1H-1,3-benzodiazol-2-yl)-4H-chromen-4-one

• ChemBase编号: 191107
• 分子式: C26H30N4O4
• 平均质量: 462.5408
• 单一同位素质量: 462.22670546
• SMILES: c1(c2c(=O)c3c(c(c(c(c3)CC)O)CN3CCN(CC3)CCO)oc2)nc2c(n1C)cccc2
• Canonical SMILES: OCCN1CCN(CC1)Cc1c(O)c(CC)cc2c1occ(c2=O)c1nc2c(n1C)cccc2
• InChI: InChI=1S/C26H30N4O4/c1-3-17-14-18-24(33)20(26-27-21-6-4-5-7-22(21)28(26)2)16-34-25(18)19(23(17)32)15-30-10-8-29(9-11-30)12-13-31/h4-7,14,16,31-32H,3,8-13,15H2,1-2H3
• InChIKey: YMQPWDNZCQDEKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-7-hydroxy-8-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-3-(1-methyl-1H-1,3-benzodiazol-2-yl)-4H-chromen-4-one
• IUPAC传统名: 6-ethyl-7-hydroxy-8-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-3-(1-methyl-1,3-benzodiazol-2-yl)chromen-4-one

登记号

• PubChem SID: 164247017
• PubChem CID: 1080816

理论计算性质

• 质子供体: 2
• LogD (pH = 5.5): 1.4344686
• LogD (pH = 7.4): 1.5879871
• Log P: 1.7016103
• 摩尔折射率: 131.5328 cm^3
• 极化性: 51.392963 Å^3
• 极化表面积: 91.06 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 7.444369
• 质子受体: 7

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds