3-[(4-fluorophenyl)methyl]-5-methyl-5-[1-(4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione

• ChemBase编号: 418605
• 分子式: C25H26FN3O5
• 平均质量: 467.4894432
• 单一同位素质量: 467.18564917
• SMILES: c1(c2c(oc1)CCCC2=O)C(=O)N1CCC(C2(C(=O)N(C(=O)N2)Cc2ccc(F)cc2)C)CC1
• Canonical SMILES: Fc1ccc(cc1)CN1C(=O)NC(C1=O)(C)C1CCN(CC1)C(=O)c1coc2c1C(=O)CCC2
• InChI: InChI=1S/C25H26FN3O5/c1-25(23(32)29(24(33)27-25)13-15-5-7-17(26)8-6-15)16-9-11-28(12-10-16)22(31)18-14-34-20-4-2-3-19(30)21(18)20/h5-8,14,16H,2-4,9-13H2,1H3,(H,27,33)
• InChIKey: IRFVVAZBPMGFBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-fluorophenyl)methyl]-5-methyl-5-[1-(4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
• IUPAC传统名: 3-[(4-fluorophenyl)methyl]-5-methyl-5-[1-(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
• 别名: 3-(4-fluorobenzyl)-5-methyl-5-{1-[(4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-yl)carbonyl]-4-piperidinyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.264937
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.066039
• LogD (pH = 7.4): 2.065461
• Log P: 2.0660465
• 摩尔折射率: 121.2548 cm^3
• 极化性: 45.486057 Å^3
• 极化表面积: 99.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.79
• LOG S: -5.66
• 极化表面积: 99.93 Å^2
• 可自由旋转的化学键: 4