5-ethyl-5-{1-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]piperidin-4-yl}-3-(pyridin-2-ylmethyl)imidazolidine-2,4-dione

• ChemBase编号: 374168
• 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)c2noc(c2)CC(C)C)CC1)CC)Cc1ncccc1
• Canonical SMILES: CCC1(NC(=O)N(C1=O)Cc1ccccn1)C1CCN(CC1)C(=O)c1noc(c1)CC(C)C
• InChI: InChI=1S/C24H31N5O4/c1-4-24(22(31)29(23(32)26-24)15-18-7-5-6-10-25-18)17-8-11-28(12-9-17)21(30)20-14-19(33-27-20)13-16(2)3/h5-7,10,14,16-17H,4,8-9,11-13,15H2,1-3H3,(H,26,32)
• InChIKey: HVQRYZSCEHYTSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-5-{1-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]piperidin-4-yl}-3-(pyridin-2-ylmethyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-ethyl-5-{1-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]piperidin-4-yl}-3-(pyridin-2-ylmethyl)imidazolidine-2,4-dione
• 别名: 5-ethyl-5-{1-[(5-isobutyl-3-isoxazolyl)carbonyl]-4-piperidinyl}-3-(2-pyridinylmethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.71172
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2844284
• LogD (pH = 7.4): 2.3010864
• Log P: 2.3015156
• 摩尔折射率: 121.963 cm^3
• 极化性: 46.417744 Å^3
• 极化表面积: 108.64 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: 6
• 质子供体: 1
• Log P: 1.47
• LOG S: -5.64
• 极化表面积: 108.64 Å^2
• 可自由旋转的化学键: 5