3-(furan-3-ylmethyl)-5-(3-methylbutyl)-5-(piperidin-4-yl)imidazolidine-2,4-dione

• ChemBase编号: 542393
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: N1(C(=O)NC(C1=O)(CCC(C)C)C1CCNCC1)Cc1cocc1
• Canonical SMILES: CC(CCC1(NC(=O)N(C1=O)Cc1cocc1)C1CCNCC1)C
• InChI: InChI=1S/C18H27N3O3/c1-13(2)3-7-18(15-4-8-19-9-5-15)16(22)21(17(23)20-18)11-14-6-10-24-12-14/h6,10,12-13,15,19H,3-5,7-9,11H2,1-2H3,(H,20,23)
• InChIKey: BYISRFWNMONCTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(furan-3-ylmethyl)-5-(3-methylbutyl)-5-(piperidin-4-yl)imidazolidine-2,4-dione
• IUPAC传统名: 3-(furan-3-ylmethyl)-5-(3-methylbutyl)-5-(piperidin-4-yl)imidazolidine-2,4-dione
• 别名: 3-(3-furylmethyl)-5-(3-methylbutyl)-5-piperidin-4-ylimidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.372762
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.1351789
• LogD (pH = 7.4): -0.46515897
• Log P: 1.8673152
• 摩尔折射率: 90.7764 cm^3
• 极化性: 35.4758 Å^3
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.79
• LOG S: -4.01
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 6