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

• ChemBase编号: 398983
• 分子式: C22H33N3O4
• 平均质量: 403.51512
• 单一同位素质量: 403.24710655
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)CC(CC)C)CC1)CCC)Cc1occc1
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)Cc1ccco1)C1CCN(CC1)C(=O)CC(CC)C
• InChI: InChI=1S/C22H33N3O4/c1-4-10-22(17-8-11-24(12-9-17)19(26)14-16(3)5-2)20(27)25(21(28)23-22)15-18-7-6-13-29-18/h6-7,13,16-17H,4-5,8-12,14-15H2,1-3H3,(H,23,28)
• InChIKey: BCZPDJLLPAICGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.254561
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7609808
• LogD (pH = 7.4): 2.760922
• Log P: 2.760982
• 摩尔折射率: 109.4477 cm^3
• 极化性: 42.54083 Å^3
• 极化表面积: 82.86 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: 4
• 质子供体: 1
• Log P: 2.61
• LOG S: -4.74
• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 5