5-[(2-chlorophenyl)methyl]-3-(2-methoxyethyl)-5-[1-(3-methylfuran-2-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione

• ChemBase编号: 523792
• 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)(Cc1c(Cl)cccc1)C1CCN(C(=O)c2c(cco2)C)CC1)CCOC
• Canonical SMILES: COCCN1C(=O)NC(C1=O)(Cc1ccccc1Cl)C1CCN(CC1)C(=O)c1occc1C
• InChI: InChI=1S/C24H28ClN3O5/c1-16-9-13-33-20(16)21(29)27-10-7-18(8-11-27)24(15-17-5-3-4-6-19(17)25)22(30)28(12-14-32-2)23(31)26-24/h3-6,9,13,18H,7-8,10-12,14-15H2,1-2H3,(H,26,31)
• InChIKey: DABWPNLZZAGKSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2-chlorophenyl)methyl]-3-(2-methoxyethyl)-5-[1-(3-methylfuran-2-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
• IUPAC传统名: 5-[(2-chlorophenyl)methyl]-3-(2-methoxyethyl)-5-[1-(3-methylfuran-2-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
• 别名: 5-(2-chlorobenzyl)-3-(2-methoxyethyl)-5-[1-(3-methyl-2-furoyl)-4-piperidinyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.510453
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7737129
• LogD (pH = 7.4): 2.773384
• Log P: 2.773717
• 摩尔折射率: 123.5116 cm^3
• 极化性: 47.108067 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: 1.37
• LOG S: -5.11
• 极化表面积: 92.09 Å^2
• 可自由旋转的化学键: 6