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

• ChemBase编号: 636956
• 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)CC1)CCC)CCc1ncccc1
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CCc1ccccn1)C1CCN(CC1)C(=O)c1noc(c1)CC
• InChI: InChI=1S/C24H31N5O4/c1-3-11-24(22(31)29(23(32)26-24)15-10-18-7-5-6-12-25-18)17-8-13-28(14-9-17)21(30)20-16-19(4-2)33-27-20/h5-7,12,16-17H,3-4,8-11,13-15H2,1-2H3,(H,26,32)
• InChIKey: VANHVHKEGNDKET-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-propyl-3-[2-(pyridin-2-yl)ethyl]imidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(5-ethyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]-5-propyl-3-[2-(pyridin-2-yl)ethyl]imidazolidine-2,4-dione
• 别名: 5-{1-[(5-ethyl-3-isoxazolyl)carbonyl]-4-piperidinyl}-5-propyl-3-[2-(2-pyridinyl)ethyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.868079
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2075777
• LogD (pH = 7.4): 2.2507792
• Log P: 2.2515092
• 摩尔折射率: 122.1138 cm^3
• 极化性: 46.41947 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: 1.25
• LOG S: -6.16
• 极化表面积: 108.64 Å^2
• 可自由旋转的化学键: 5