5-[(4-fluorophenyl)methyl]-3-[(3-methyl-1,2-oxazol-5-yl)methyl]-5-(piperidin-4-yl)imidazolidine-2,4-dione

• ChemBase编号: 863530
• 分子式: C20H23FN4O3
• 平均质量: 386.4200232
• 单一同位素质量: 386.17541884
• SMILES: N1(C(=O)NC(C1=O)(Cc1ccc(F)cc1)C1CCNCC1)Cc1onc(c1)C
• Canonical SMILES: Fc1ccc(cc1)CC1(NC(=O)N(C1=O)Cc1onc(c1)C)C1CCNCC1
• InChI: InChI=1S/C20H23FN4O3/c1-13-10-17(28-24-13)12-25-18(26)20(23-19(25)27,15-6-8-22-9-7-15)11-14-2-4-16(21)5-3-14/h2-5,10,15,22H,6-9,11-12H2,1H3,(H,23,27)
• InChIKey: SEPOHIVTUFPSMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-fluorophenyl)methyl]-3-[(3-methyl-1,2-oxazol-5-yl)methyl]-5-(piperidin-4-yl)imidazolidine-2,4-dione
• IUPAC传统名: 5-[(4-fluorophenyl)methyl]-3-[(3-methyl-1,2-oxazol-5-yl)methyl]-5-(piperidin-4-yl)imidazolidine-2,4-dione
• 别名: 5-(4-fluorobenzyl)-3-[(3-methylisoxazol-5-yl)methyl]-5-piperidin-4-ylimidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 10.623572
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.759065
• LogD (pH = 7.4): -1.0879604
• Log P: 0.95619565
• 摩尔折射率: 100.7348 cm^3
• 极化性: 38.305084 Å^3
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.76
• LOG S: -3.52
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 5