3-(furan-2-ylmethyl)-5-[1-(2-methoxybenzoyl)piperidin-4-yl]-5-propylimidazolidine-2,4-dione

• ChemBase编号: 352538
• 分子式: C24H29N3O5
• 平均质量: 439.50416
• 单一同位素质量: 439.21072104
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2c(OC)cccc2)CC1)CCC)Cc1occc1
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)Cc1ccco1)C1CCN(CC1)C(=O)c1ccccc1OC
• InChI: InChI=1S/C24H29N3O5/c1-3-12-24(22(29)27(23(30)25-24)16-18-7-6-15-32-18)17-10-13-26(14-11-17)21(28)19-8-4-5-9-20(19)31-2/h4-9,15,17H,3,10-14,16H2,1-2H3,(H,25,30)
• InChIKey: HNLMAMYXLJXBDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(furan-2-ylmethyl)-5-[1-(2-methoxybenzoyl)piperidin-4-yl]-5-propylimidazolidine-2,4-dione
• IUPAC传统名: 3-(furan-2-ylmethyl)-5-[1-(2-methoxybenzoyl)piperidin-4-yl]-5-propylimidazolidine-2,4-dione
• 别名: 3-(2-furylmethyl)-5-[1-(2-methoxybenzoyl)-4-piperidinyl]-5-propyl-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.882296
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5807912
• LogD (pH = 7.4): 2.5806515
• Log P: 2.580793
• 摩尔折射率: 118.2039 cm^3
• 极化性: 45.244667 Å^3
• 极化表面积: 92.09 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: 2.67
• LOG S: -5.17
• 极化表面积: 92.09 Å^2
• 可自由旋转的化学键: 4