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

• ChemBase编号: 404576
• 分子式: C25H33N5O4
• 平均质量: 467.56062
• 单一同位素质量: 467.25325456
• SMILES: N1(C(=O)NC(C1=O)(CCC(C)C)C1CCN(C(=O)c2noc(c2)CC)CC1)Cc1ncccc1
• Canonical SMILES: CCc1onc(c1)C(=O)N1CCC(CC1)C1(CCC(C)C)NC(=O)N(C1=O)Cc1ccccn1
• InChI: InChI=1S/C25H33N5O4/c1-4-20-15-21(28-34-20)22(31)29-13-9-18(10-14-29)25(11-8-17(2)3)23(32)30(24(33)27-25)16-19-7-5-6-12-26-19/h5-7,12,15,17-18H,4,8-11,13-14,16H2,1-3H3,(H,27,33)
• InChIKey: HPMKDXYFXOXALN-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-methylbutyl)-3-(pyridin-2-ylmethyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(5-ethyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]-5-(3-methylbutyl)-3-(pyridin-2-ylmethyl)imidazolidine-2,4-dione
• 别名: 5-{1-[(5-ethyl-3-isoxazolyl)carbonyl]-4-piperidinyl}-5-(3-methylbutyl)-3-(2-pyridinylmethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.879998
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.728998
• LogD (pH = 7.4): 2.7457225
• Log P: 2.7460842
• 摩尔折射率: 126.564 cm^3
• 极化性: 48.250927 Å^3
• 极化表面积: 108.64 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.0
• LOG S: -6.16
• 极化表面积: 108.64 Å^2
• 可自由旋转的化学键: 6