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

• ChemBase编号: 455832
• 分子式: C26H33N3O5
• 平均质量: 467.55732
• 单一同位素质量: 467.24202117
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2oc(cc2)CC)CC1)CC)CC1Oc2c(OC1)cccc2
• Canonical SMILES: CCC1(NC(=O)N(C1=O)CC1COc2c(O1)cccc2)C1CCN(CC1)Cc1ccc(o1)CC
• InChI: InChI=1S/C26H33N3O5/c1-3-19-9-10-20(33-19)15-28-13-11-18(12-14-28)26(4-2)24(30)29(25(31)27-26)16-21-17-32-22-7-5-6-8-23(22)34-21/h5-10,18,21H,3-4,11-17H2,1-2H3,(H,27,31)
• InChIKey: RJVJVBNBJJWFIO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.037718
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.60036397
• LogD (pH = 7.4): 2.3724632
• Log P: 3.309531
• 摩尔折射率: 126.5883 cm^3
• 极化性: 49.311146 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: 3.91
• LOG S: -5.27
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 5