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

• ChemBase编号: 191006
• 分子式: C27H31N3O3
• 平均质量: 445.55334
• 单一同位素质量: 445.23654187
• SMILES: c1(c2c(=O)c3c(c(c(c(c3)CC)O)CN3CC(CCC3)(C)C)oc2)nc2c(n1C)cccc2
• Canonical SMILES: CCc1cc2c(c(c1O)CN1CCCC(C1)(C)C)occ(c2=O)c1nc2c(n1C)cccc2
• InChI: InChI=1S/C27H31N3O3/c1-5-17-13-18-24(32)20(26-28-21-9-6-7-10-22(21)29(26)4)15-33-25(18)19(23(17)31)14-30-12-8-11-27(2,3)16-30/h6-7,9-10,13,15,31H,5,8,11-12,14,16H2,1-4H3
• InChIKey: IUFYMYYNJLQFDK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164246916
• PubChem CID: 1278652

理论计算性质

• Acid pKa: 5.225908
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.889167
• LogD (pH = 7.4): 4.0543156
• Log P: 4.059502
• 摩尔折射率: 130.2021 cm^3
• 极化性: 51.1047 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