5-ethyl-3-(2-methylprop-2-en-1-yl)-5-{1-[3-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)propanoyl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase编号: 389912
• 分子式: C24H31N5O4
• 平均质量: 453.53404
• 单一同位素质量: 453.2376045
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)CCn2c(=O)[nH]c3c2cccc3)CC1)CC)CC(=C)C
• Canonical SMILES: CCC1(NC(=O)N(C1=O)CC(=C)C)C1CCN(CC1)C(=O)CCn1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C24H31N5O4/c1-4-24(21(31)29(15-16(2)3)23(33)26-24)17-9-12-27(13-10-17)20(30)11-14-28-19-8-6-5-7-18(19)25-22(28)32/h5-8,17H,2,4,9-15H2,1,3H3,(H,25,32)(H,26,33)
• InChIKey: MUAOUNDDRNOQGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-3-(2-methylprop-2-en-1-yl)-5-{1-[3-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)propanoyl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC传统名: 5-ethyl-3-(2-methylprop-2-en-1-yl)-5-{1-[3-(2-oxo-3H-1,3-benzodiazol-1-yl)propanoyl]piperidin-4-yl}imidazolidine-2,4-dione
• 别名: 5-ethyl-3-(2-methyl-2-propen-1-yl)-5-{1-[3-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)propanoyl]-4-piperidinyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.52899
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7583625
• LogD (pH = 7.4): 1.7583312
• Log P: 1.758363
• 摩尔折射率: 124.1614 cm^3
• 极化性: 47.038174 Å^3
• 极化表面积: 102.06 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.24
• LOG S: -4.98
• 极化表面积: 107.51 Å^2
• 可自由旋转的化学键: 6