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

• ChemBase编号: 191095
• 分子式: C27H32N4O4
• 平均质量: 476.56738
• 单一同位素质量: 476.24235552
• SMILES: c1(c2c(=O)c3c(c(c(c(c3)CC)O)CN3CCN(CC3)CCO)oc2C)nc2c(n1C)cccc2
• Canonical SMILES: OCCN1CCN(CC1)Cc1c(O)c(CC)cc2c1oc(C)c(c2=O)c1nc2c(n1C)cccc2
• InChI: InChI=1S/C27H32N4O4/c1-4-18-15-19-25(34)23(27-28-21-7-5-6-8-22(21)29(27)3)17(2)35-26(19)20(24(18)33)16-31-11-9-30(10-12-31)13-14-32/h5-8,15,32-33H,4,9-14,16H2,1-3H3
• InChIKey: FDINCZJIYWRVCV-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}-2-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}-2-methyl-3-(1-methyl-1,3-benzodiazol-2-yl)chromen-4-one

登记号

• PubChem SID: 164247005
• PubChem CID: 1278654

理论计算性质

• Acid pKa: 7.4278235
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.6421885
• LogD (pH = 7.4): 1.786933
• Log P: 1.9035603
• 摩尔折射率: 137.3519 cm^3
• 极化性: 53.235477 Å^3
• 极化表面积: 91.06 Å^2
• 可自由旋转的化学键: 5
• 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