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

• ChemBase编号: 375211
• 分子式: C26H35N3O4
• 平均质量: 453.5738
• 单一同位素质量: 453.26275662
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2oc(cc2)CC)CC1)CC)CCc1ccc(cc1)OC
• Canonical SMILES: CCC1(NC(=O)N(C1=O)CCc1ccc(cc1)OC)C1CCN(CC1)Cc1ccc(o1)CC
• InChI: InChI=1S/C26H35N3O4/c1-4-21-10-11-23(33-21)18-28-15-13-20(14-16-28)26(5-2)24(30)29(25(31)27-26)17-12-19-6-8-22(32-3)9-7-19/h6-11,20H,4-5,12-18H2,1-3H3,(H,27,31)
• InChIKey: CDJGMPCJJZYLNB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.143842
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0812061
• LogD (pH = 7.4): 2.853335
• Log P: 3.7903736
• 摩尔折射率: 127.7025 cm^3
• 极化性: 49.338776 Å^3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.42
• LOG S: -5.51
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 6