5-benzyl-5-{1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase编号: 350989
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: N1C(=O)C(NC1=O)(C1CCN(Cc2oc(cc2)C)CC1)Cc1ccccc1
• Canonical SMILES: O=C1NC(=O)C(N1)(Cc1ccccc1)C1CCN(CC1)Cc1ccc(o1)C
• InChI: InChI=1S/C21H25N3O3/c1-15-7-8-18(27-15)14-24-11-9-17(10-12-24)21(19(25)22-20(26)23-21)13-16-5-3-2-4-6-16/h2-8,17H,9-14H2,1H3,(H2,22,23,25,26)
• InChIKey: HSYOJFWUHHXNBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-benzyl-5-{1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC传统名: 5-benzyl-5-{1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}imidazolidine-2,4-dione
• 别名: 5-benzyl-5-{1-[(5-methyl-2-furyl)methyl]-4-piperidinyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.170306
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.43844095
• LogD (pH = 7.4): 1.3285472
• Log P: 2.201455
• 摩尔折射率: 102.546 cm^3
• 极化性: 39.456432 Å^3
• 极化表面积: 74.58 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: 4
• 质子供体: 2
• Log P: 2.28
• LOG S: -3.56
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 5