3-(1-benzofuran-2-ylmethyl)-5-(piperidin-4-yl)-5-propylimidazolidine-2,4-dione

• ChemBase编号: 562202
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: N1(C(=O)NC(C1=O)(C1CCNCC1)CCC)Cc1oc2c(c1)cccc2
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)Cc1cc2c(o1)cccc2)C1CCNCC1
• InChI: InChI=1S/C20H25N3O3/c1-2-9-20(15-7-10-21-11-8-15)18(24)23(19(25)22-20)13-16-12-14-5-3-4-6-17(14)26-16/h3-6,12,15,21H,2,7-11,13H2,1H3,(H,22,25)
• InChIKey: ZKLPWQNQTSJKGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-benzofuran-2-ylmethyl)-5-(piperidin-4-yl)-5-propylimidazolidine-2,4-dione
• IUPAC传统名: 3-(1-benzofuran-2-ylmethyl)-5-(piperidin-4-yl)-5-propylimidazolidine-2,4-dione
• 别名: 3-(1-benzofuran-2-ylmethyl)-5-piperidin-4-yl-5-propylimidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.497518
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.92789173
• LogD (pH = 7.4): -0.25791615
• Log P: 2.1147609
• 摩尔折射率: 97.832 cm^3
• 极化性: 39.28462 Å^3
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.21
• LOG S: -4.53
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 5