5-{1-[(5-ethylfuran-2-yl)methyl]piperidin-4-yl}-3-(2-methoxyethyl)-5-[(3-methoxyphenyl)methyl]imidazolidine-2,4-dione

• ChemBase编号: 555058
• 分子式: C26H35N3O5
• 平均质量: 469.5732
• 单一同位素质量: 469.25767124
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(OC)ccc1)C1CCN(Cc2oc(cc2)CC)CC1)CCOC
• Canonical SMILES: COCCN1C(=O)NC(C1=O)(Cc1cccc(c1)OC)C1CCN(CC1)Cc1ccc(o1)CC
• InChI: InChI=1S/C26H35N3O5/c1-4-21-8-9-23(34-21)18-28-12-10-20(11-13-28)26(17-19-6-5-7-22(16-19)33-3)24(30)29(14-15-32-2)25(31)27-26/h5-9,16,20H,4,10-15,17-18H2,1-3H3,(H,27,31)
• InChIKey: LDDFZMGTXMBOEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(5-ethylfuran-2-yl)methyl]piperidin-4-yl}-3-(2-methoxyethyl)-5-[(3-methoxyphenyl)methyl]imidazolidine-2,4-dione
• IUPAC传统名: 5-{1-[(5-ethylfuran-2-yl)methyl]piperidin-4-yl}-3-(2-methoxyethyl)-5-[(3-methoxyphenyl)methyl]imidazolidine-2,4-dione
• 别名: 5-{1-[(5-ethyl-2-furyl)methyl]-4-piperidinyl}-5-(3-methoxybenzyl)-3-(2-methoxyethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.089287
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.14549364
• LogD (pH = 7.4): 1.9170686
• Log P: 2.8640678
• 摩尔折射率: 129.4734 cm^3
• 极化性: 50.04542 Å^3
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.47
• LOG S: -4.35
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 7