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

• ChemBase编号: 190769
• 分子式: C24H25N3O3
• 平均质量: 403.4736
• 单一同位素质量: 403.18959168
• SMILES: c1(c2c(=O)oc3c(CN4CC(CCC4)C)c(ccc3c2)O)nc2c(n1C)cccc2
• Canonical SMILES: CC1CCCN(C1)Cc1c(O)ccc2c1oc(=O)c(c2)c1nc2c(n1C)cccc2
• InChI: InChI=1S/C24H25N3O3/c1-15-6-5-11-27(13-15)14-18-21(28)10-9-16-12-17(24(29)30-22(16)18)23-25-19-7-3-4-8-20(19)26(23)2/h3-4,7-10,12,15,28H,5-6,11,13-14H2,1-2H3
• InChIKey: VDZQHKHXEHZGGY-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-[(3-methylpiperidin-1-yl)methyl]-2H-chromen-2-one
• IUPAC传统名: 7-hydroxy-3-(1-methyl-1,3-benzodiazol-2-yl)-8-[(3-methylpiperidin-1-yl)methyl]chromen-2-one

登记号

• PubChem SID: 164246679
• PubChem CID: 5322375

理论计算性质

• Acid pKa: 6.5489097
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7830266
• LogD (pH = 7.4): 2.776994
• Log P: 2.8119946
• 摩尔折射率: 116.4223 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