5-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]-5-ethyl-3-(pyridin-2-ylmethyl)imidazolidine-2,4-dione

• ChemBase编号: 377442
• 分子式: C25H30N4O3
• 平均质量: 434.5307
• 单一同位素质量: 434.23179084
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2cc3c(OCC3)cc2)CC1)CC)Cc1ncccc1
• Canonical SMILES: CCC1(NC(=O)N(C1=O)Cc1ccccn1)C1CCN(CC1)Cc1ccc2c(c1)CCO2
• InChI: InChI=1S/C25H30N4O3/c1-2-25(23(30)29(24(31)27-25)17-21-5-3-4-11-26-21)20-8-12-28(13-9-20)16-18-6-7-22-19(15-18)10-14-32-22/h3-7,11,15,20H,2,8-10,12-14,16-17H2,1H3,(H,27,31)
• InChIKey: VWCGSGRMUXZCSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]-5-ethyl-3-(pyridin-2-ylmethyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]-5-ethyl-3-(pyridin-2-ylmethyl)imidazolidine-2,4-dione
• 别名: 5-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-piperidinyl]-5-ethyl-3-(2-pyridinylmethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.29229
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.24934177
• LogD (pH = 7.4): 1.5226252
• Log P: 2.62307
• 摩尔折射率: 121.5134 cm^3
• 极化性: 47.157494 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.67
• LOG S: -4.45
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 5