5-[(2-chlorophenyl)methyl]-5-[1-(5-phenoxyfuran-2-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione

• ChemBase编号: 401331
• 分子式: C26H24ClN3O5
• 平均质量: 493.93886
• 单一同位素质量: 493.14044856
• SMILES: C1(C(=O)NC(=O)N1)(Cc1c(Cl)cccc1)C1CCN(C(=O)c2oc(cc2)Oc2ccccc2)CC1
• Canonical SMILES: O=C1NC(=O)C(N1)(Cc1ccccc1Cl)C1CCN(CC1)C(=O)c1ccc(o1)Oc1ccccc1
• InChI: InChI=1S/C26H24ClN3O5/c27-20-9-5-4-6-17(20)16-26(24(32)28-25(33)29-26)18-12-14-30(15-13-18)23(31)21-10-11-22(35-21)34-19-7-2-1-3-8-19/h1-11,18H,12-16H2,(H2,28,29,32,33)
• InChIKey: UYJJQWDSNAKCSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2-chlorophenyl)methyl]-5-[1-(5-phenoxyfuran-2-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
• IUPAC传统名: 5-[(2-chlorophenyl)methyl]-5-[1-(5-phenoxyfuran-2-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
• 别名: 5-(2-chlorobenzyl)-5-[1-(5-phenoxy-2-furoyl)-4-piperidinyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 9.773098
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.6731503
• LogD (pH = 7.4): 3.6713586
• Log P: 3.6731732
• 摩尔折射率: 128.0243 cm^3
• 极化性: 49.42663 Å^3
• 极化表面积: 100.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.22
• LOG S: -5.65
• 极化表面积: 100.88 Å^2
• 可自由旋转的化学键: 6