5-[(2-chlorophenyl)methyl]-3-(2-methoxyethyl)-5-{1-[(2E)-4-methylpent-2-enoyl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase编号: 345010
• 分子式: C24H32ClN3O4
• 平均质量: 461.98158
• 单一同位素质量: 461.2081342
• SMILES: N1(C(=O)NC(C1=O)(Cc1c(Cl)cccc1)C1CCN(C(=O)/C=C/C(C)C)CC1)CCOC
• Canonical SMILES: COCCN1C(=O)NC(C1=O)(Cc1ccccc1Cl)C1CCN(CC1)C(=O)/C=C/C(C)C
• InChI: InChI=1S/C24H32ClN3O4/c1-17(2)8-9-21(29)27-12-10-19(11-13-27)24(16-18-6-4-5-7-20(18)25)22(30)28(14-15-32-3)23(31)26-24/h4-9,17,19H,10-16H2,1-3H3,(H,26,31)/b9-8+
• InChIKey: JGPUILSZNPAPCY-CMDGGOBGSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2-chlorophenyl)methyl]-3-(2-methoxyethyl)-5-{1-[(2E)-4-methylpent-2-enoyl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC传统名: 5-[(2-chlorophenyl)methyl]-3-(2-methoxyethyl)-5-{1-[(2E)-4-methylpent-2-enoyl]piperidin-4-yl}imidazolidine-2,4-dione
• 别名: 5-(2-chlorobenzyl)-3-(2-methoxyethyl)-5-{1-[(2E)-4-methyl-2-pentenoyl]-4-piperidinyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.765238
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2203865
• LogD (pH = 7.4): 3.220205
• Log P: 3.2203903
• 摩尔折射率: 124.8798 cm^3
• 极化性: 47.998558 Å^3
• 极化表面积: 78.95 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: 4
• 质子供体: 1
• Log P: 2.68
• LOG S: -5.79
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6