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

• ChemBase编号: 191187
• 分子式: C26H29N3O3
• 平均质量: 431.52676
• 单一同位素质量: 431.2208918
• SMILES: c1(c2c(=O)c3c(c(c(c(c3)CC)O)CN3CC(CCC3)C)oc2)nc2c(n1C)cccc2
• Canonical SMILES: CCc1cc2c(c(c1O)CN1CCCC(C1)C)occ(c2=O)c1nc2c(n1C)cccc2
• InChI: InChI=1S/C26H29N3O3/c1-4-17-12-18-24(31)20(26-27-21-9-5-6-10-22(21)28(26)3)15-32-25(18)19(23(17)30)14-29-11-7-8-16(2)13-29/h5-6,9-10,12,15-16,30H,4,7-8,11,13-14H2,1-3H3
• InChIKey: IHHOBUNKQLLIIG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164247097
• PubChem CID: 4309128

理论计算性质

• Acid pKa: 5.535831
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3850756
• LogD (pH = 7.4): 3.672318
• Log P: 3.6776116
• 摩尔折射率: 125.804 cm^3
• 极化性: 49.260082 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 4
• 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