5-[1-(5-ethyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]-5-[(3-fluorophenyl)methyl]-3-(2-methylpropyl)imidazolidine-2,4-dione

• ChemBase编号: 317903
• 分子式: C25H31FN4O4
• 平均质量: 470.5364432
• 单一同位素质量: 470.23293371
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(F)ccc1)C1CCN(C(=O)c2noc(c2)CC)CC1)CC(C)C
• Canonical SMILES: CCc1onc(c1)C(=O)N1CCC(CC1)C1(Cc2cccc(c2)F)NC(=O)N(C1=O)CC(C)C
• InChI: InChI=1S/C25H31FN4O4/c1-4-20-13-21(28-34-20)22(31)29-10-8-18(9-11-29)25(14-17-6-5-7-19(26)12-17)23(32)30(15-16(2)3)24(33)27-25/h5-7,12-13,16,18H,4,8-11,14-15H2,1-3H3,(H,27,33)
• InChIKey: NIWNJNIXIKKOOH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.419125
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.502459
• LogD (pH = 7.4): 3.5020537
• Log P: 3.5024643
• 摩尔折射率: 124.9355 cm^3
• 极化性: 47.01035 Å^3
• 极化表面积: 95.75 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: 5
• 质子供体: 1
• Log P: 2.76
• LOG S: -6.18
• 极化表面积: 95.75 Å^2
• 可自由旋转的化学键: 5