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

• ChemBase编号: 369133
• 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(C(=O)C(Oc2ccccc2)C)CC1)CCC)Cc1occc1
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)Cc1ccco1)C1CCN(CC1)C(=O)C(Oc1ccccc1)C
• InChI: InChI=1S/C25H31N3O5/c1-3-13-25(23(30)28(24(31)26-25)17-21-10-7-16-32-21)19-11-14-27(15-12-19)22(29)18(2)33-20-8-5-4-6-9-20/h4-10,16,18-19H,3,11-15,17H2,1-2H3,(H,26,31)
• InChIKey: SJCOKVPLKGWLBP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.011356
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9699564
• LogD (pH = 7.4): 2.9698527
• Log P: 2.9699576
• 摩尔折射率: 121.5262 cm^3
• 极化性: 47.290016 Å^3
• 极化表面积: 92.09 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.12
• LOG S: -4.57
• 极化表面积: 92.09 Å^2
• 可自由旋转的化学键: 6