5-{1-[(6-methyl-4-oxo-4H-chromen-3-yl)methyl]piperidin-4-yl}-5-(3-methylbutyl)imidazolidine-2,4-dione

• ChemBase编号: 329687
• 分子式: C24H31N3O4
• 平均质量: 425.52064
• 单一同位素质量: 425.23145649
• SMILES: N1C(=O)C(NC1=O)(CCC(C)C)C1CCN(Cc2c(=O)c3c(oc2)ccc(c3)C)CC1
• Canonical SMILES: CC(CCC1(NC(=O)NC1=O)C1CCN(CC1)Cc1coc2c(c1=O)cc(cc2)C)C
• InChI: InChI=1S/C24H31N3O4/c1-15(2)6-9-24(22(29)25-23(30)26-24)18-7-10-27(11-8-18)13-17-14-31-20-5-4-16(3)12-19(20)21(17)28/h4-5,12,14-15,18H,6-11,13H2,1-3H3,(H2,25,26,29,30)
• InChIKey: GQCKNPSLRJGSIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(6-methyl-4-oxo-4H-chromen-3-yl)methyl]piperidin-4-yl}-5-(3-methylbutyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-{1-[(6-methyl-4-oxochromen-3-yl)methyl]piperidin-4-yl}-5-(3-methylbutyl)imidazolidine-2,4-dione
• 别名: 5-(3-methylbutyl)-5-{1-[(6-methyl-4-oxo-4H-chromen-3-yl)methyl]-4-piperidinyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.174037
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4730831
• LogD (pH = 7.4): 2.974808
• Log P: 3.1968458
• 摩尔折射率: 118.2482 cm^3
• 极化性: 45.652508 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.91
• LOG S: -4.37
• 极化表面积: 91.65 Å^2
• 可自由旋转的化学键: 5