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

• ChemBase编号: 363650
• 分子式: C25H30ClN3O5
• 平均质量: 487.9758
• 单一同位素质量: 487.18739876
• SMILES: N1(C(=O)NC(C1=O)(Cc1c(Cl)cccc1)C1CCN(C(=O)CCc2occc2)CC1)CCOC
• Canonical SMILES: COCCN1C(=O)NC(C1=O)(Cc1ccccc1Cl)C1CCN(CC1)C(=O)CCc1ccco1
• InChI: InChI=1S/C25H30ClN3O5/c1-33-16-14-29-23(31)25(27-24(29)32,17-18-5-2-3-7-21(18)26)19-10-12-28(13-11-19)22(30)9-8-20-6-4-15-34-20/h2-7,15,19H,8-14,16-17H2,1H3,(H,27,32)
• InChIKey: LIAPYUMATYJPDS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.615238
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5291188
• LogD (pH = 7.4): 2.5288608
• Log P: 2.529122
• 摩尔折射率: 127.2768 cm^3
• 极化性: 49.214066 Å^3
• 极化表面积: 92.09 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.15
• LOG S: -4.6
• 极化表面积: 92.09 Å^2
• 可自由旋转的化学键: 8