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

• ChemBase编号: 387465
• 分子式: C24H31N3O4
• 平均质量: 425.52064
• 单一同位素质量: 425.23145649
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(OC)ccc1)C1CCN(Cc2oc(cc2)CC)CC1)C
• Canonical SMILES: COc1cccc(c1)CC1(NC(=O)N(C1=O)C)C1CCN(CC1)Cc1ccc(o1)CC
• InChI: InChI=1S/C24H31N3O4/c1-4-19-8-9-21(31-19)16-27-12-10-18(11-13-27)24(22(28)26(2)23(29)25-24)15-17-6-5-7-20(14-17)30-3/h5-9,14,18H,4,10-13,15-16H2,1-3H3,(H,25,29)
• InChIKey: YDNYLXDSLQHEIH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.084046
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.1924693
• LogD (pH = 7.4): 1.9640367
• Log P: 2.9110432
• 摩尔折射率: 118.4299 cm^3
• 极化性: 45.66084 Å^3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.36
• LOG S: -4.6
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 5