5-methyl-5-[1-(2-oxo-2H-chromene-3-carbonyl)piperidin-4-yl]-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione

• ChemBase编号: 330156
• 分子式: C24H23N3O5S
• 平均质量: 465.52152
• 单一同位素质量: 465.13584185
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2c(=O)oc3c(c2)cccc3)CC1)C)Cc1cscc1
• Canonical SMILES: O=C1NC(C(=O)N1Cc1cscc1)(C)C1CCN(CC1)C(=O)c1cc2ccccc2oc1=O
• InChI: InChI=1S/C24H23N3O5S/c1-24(22(30)27(23(31)25-24)13-15-8-11-33-14-15)17-6-9-26(10-7-17)20(28)18-12-16-4-2-3-5-19(16)32-21(18)29/h2-5,8,11-12,14,17H,6-7,9-10,13H2,1H3,(H,25,31)
• InChIKey: OKUKJAIZZPXYAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-5-[1-(2-oxo-2H-chromene-3-carbonyl)piperidin-4-yl]-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-methyl-5-[1-(2-oxochromene-3-carbonyl)piperidin-4-yl]-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione
• 别名: 5-methyl-5-{1-[(2-oxo-2H-chromen-3-yl)carbonyl]-4-piperidinyl}-3-(3-thienylmethyl)-2,4-imidazolidinedione

理论计算性质

Provided by Chembridge

• LOG S: -5.83
• 极化表面积: 99.93 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 1.43

JChem

• 摩尔折射率: 121.6393 cm^3
• 极化性: 46.444485 Å^3
• 极化表面积: 96.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 11.067687
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2313411
• LogD (pH = 7.4): 2.2312503
• Log P: 2.2313426