5-[1-(1-benzofuran-2-carbonyl)piperidin-4-yl]-5-ethyl-3-(2-methylprop-2-en-1-yl)imidazolidine-2,4-dione

• ChemBase编号: 363761
• 分子式: C23H27N3O4
• 平均质量: 409.47818
• 单一同位素质量: 409.20015636
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2oc3c(c2)cccc3)CC1)CC)CC(=C)C
• Canonical SMILES: CCC1(NC(=O)N(C1=O)CC(=C)C)C1CCN(CC1)C(=O)c1cc2c(o1)cccc2
• InChI: InChI=1S/C23H27N3O4/c1-4-23(21(28)26(14-15(2)3)22(29)24-23)17-9-11-25(12-10-17)20(27)19-13-16-7-5-6-8-18(16)30-19/h5-8,13,17H,2,4,9-12,14H2,1,3H3,(H,24,29)
• InChIKey: IYEYDWDCXKXVJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(1-benzofuran-2-carbonyl)piperidin-4-yl]-5-ethyl-3-(2-methylprop-2-en-1-yl)imidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(1-benzofuran-2-carbonyl)piperidin-4-yl]-5-ethyl-3-(2-methylprop-2-en-1-yl)imidazolidine-2,4-dione
• 别名: 5-[1-(1-benzofuran-2-ylcarbonyl)-4-piperidinyl]-5-ethyl-3-(2-methyl-2-propen-1-yl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.264924
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5629108
• LogD (pH = 7.4): 2.5628529
• Log P: 2.5629115
• 摩尔折射率: 112.2995 cm^3
• 极化性: 44.051132 Å^3
• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.51
• LOG S: -5.47
• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 4