7-hydroxy-3-(1-methyl-1H-1,3-benzodiazol-2-yl)-8-[(4-methylpiperidin-1-yl)methyl]-2H-chromen-2-one

• ChemBase编号: 190742
• 分子式: C24H25N3O3
• 平均质量: 403.4736
• 单一同位素质量: 403.18959168
• SMILES: c1(c2c(=O)oc3c(CN4CCC(CC4)C)c(ccc3c2)O)nc2c(n1C)cccc2
• Canonical SMILES: CC1CCN(CC1)Cc1c(O)ccc2c1oc(=O)c(c2)c1nc2c(n1C)cccc2
• InChI: InChI=1S/C24H25N3O3/c1-15-9-11-27(12-10-15)14-18-21(28)8-7-16-13-17(24(29)30-22(16)18)23-25-19-5-3-4-6-20(19)26(23)2/h3-8,13,15,28H,9-12,14H2,1-2H3
• InChIKey: NSYLKTZCZFPERL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-hydroxy-3-(1-methyl-1H-1,3-benzodiazol-2-yl)-8-[(4-methylpiperidin-1-yl)methyl]-2H-chromen-2-one
• IUPAC传统名: 7-hydroxy-3-(1-methyl-1,3-benzodiazol-2-yl)-8-[(4-methylpiperidin-1-yl)methyl]chromen-2-one

登记号

• PubChem SID: 164246652
• PubChem CID: 5506066

理论计算性质

• Acid pKa: 6.5486174
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7111825
• LogD (pH = 7.4): 2.7047732
• Log P: 2.7376564
• 摩尔折射率: 116.4993 cm^3
• 极化性: 45.740135 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 3
• 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