5-{1-[2-(2-chlorophenoxy)acetyl]piperidin-4-yl}-3-(furan-2-ylmethyl)-5-propylimidazolidine-2,4-dione

• ChemBase编号: 393366
• 分子式: C24H28ClN3O5
• 平均质量: 473.94922
• 单一同位素质量: 473.17174869
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)COc2c(Cl)cccc2)CC1)CCC)Cc1occc1
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)Cc1ccco1)C1CCN(CC1)C(=O)COc1ccccc1Cl
• InChI: InChI=1S/C24H28ClN3O5/c1-2-11-24(22(30)28(23(31)26-24)15-18-6-5-14-32-18)17-9-12-27(13-10-17)21(29)16-33-20-8-4-3-7-19(20)25/h3-8,14,17H,2,9-13,15-16H2,1H3,(H,26,31)
• InChIKey: REMLBYZNCAKGHD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.890647
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0052364
• LogD (pH = 7.4): 3.0050993
• Log P: 3.005238
• 摩尔折射率: 121.8371 cm^3
• 极化性: 47.385452 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: 3.44
• LOG S: -5.12
• 极化表面积: 92.09 Å^2
• 可自由旋转的化学键: 6