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

• ChemBase编号: 478606
• 分子式: C25H31N3O5
• 平均质量: 453.53074
• 单一同位素质量: 453.22637111
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2oc(cc2)CC)CC1)CC)Cc1cc2c(OCO2)cc1
• Canonical SMILES: CCc1ccc(o1)CN1CCC(CC1)C1(CC)NC(=O)N(C1=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H31N3O5/c1-3-19-6-7-20(33-19)15-27-11-9-18(10-12-27)25(4-2)23(29)28(24(30)26-25)14-17-5-8-21-22(13-17)32-16-31-21/h5-8,13,18H,3-4,9-12,14-16H2,1-2H3,(H,26,30)
• InChIKey: YYHMHFPOKTUQRT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.934897
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.57345086
• LogD (pH = 7.4): 2.3455088
• Log P: 3.282617
• 摩尔折射率: 122.2512 cm^3
• 极化性: 47.467815 Å^3
• 极化表面积: 84.25 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: 6
• 质子供体: 1
• Log P: 3.88
• LOG S: -4.43
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 5