3-(furan-2-ylmethyl)-5-[1-(3-methyl-2-oxopentanoyl)piperidin-4-yl]-5-propylimidazolidine-2,4-dione

• ChemBase编号: 326176
• 分子式: C22H31N3O5
• 平均质量: 417.49864
• 单一同位素质量: 417.22637111
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)C(=O)C(CC)C)CC1)CCC)Cc1occc1
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)Cc1ccco1)C1CCN(CC1)C(=O)C(=O)C(CC)C
• InChI: InChI=1S/C22H31N3O5/c1-4-10-22(20(28)25(21(29)23-22)14-17-7-6-13-30-17)16-8-11-24(12-9-16)19(27)18(26)15(3)5-2/h6-7,13,15-16H,4-5,8-12,14H2,1-3H3,(H,23,29)
• InChIKey: WFBFFSAIHPQIIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(furan-2-ylmethyl)-5-[1-(3-methyl-2-oxopentanoyl)piperidin-4-yl]-5-propylimidazolidine-2,4-dione
• IUPAC传统名: 3-(furan-2-ylmethyl)-5-[1-(3-methyl-2-oxopentanoyl)piperidin-4-yl]-5-propylimidazolidine-2,4-dione
• 别名: 3-(2-furylmethyl)-5-[1-(3-methyl-2-oxopentanoyl)-4-piperidinyl]-5-propyl-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.122
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8615992
• LogD (pH = 7.4): 2.8615189
• Log P: 2.8616002
• 摩尔折射率: 110.2186 cm^3
• 极化性: 42.65225 Å^3
• 极化表面积: 99.93 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: 5
• 质子供体: 1
• Log P: 2.36
• LOG S: -4.58
• 极化表面积: 99.93 Å^2
• 可自由旋转的化学键: 5