5-tert-butyl-4-{[4-methyl-2,5-dioxo-4-(piperidin-4-yl)imidazolidin-1-yl]methyl}furan-2-carboxamide

• ChemBase编号: 824375
• 分子式: C19H28N4O4
• 平均质量: 376.45002
• 单一同位素质量: 376.2110554
• SMILES: N1(C(=O)NC(C1=O)(C1CCNCC1)C)Cc1c(oc(c1)C(=O)N)C(C)(C)C
• Canonical SMILES: NC(=O)c1cc(c(o1)C(C)(C)C)CN1C(=O)NC(C1=O)(C)C1CCNCC1
• InChI: InChI=1S/C19H28N4O4/c1-18(2,3)14-11(9-13(27-14)15(20)24)10-23-16(25)19(4,22-17(23)26)12-5-7-21-8-6-12/h9,12,21H,5-8,10H2,1-4H3,(H2,20,24)(H,22,26)
• InChIKey: KRRQKVBIBKGBLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-tert-butyl-4-{[4-methyl-2,5-dioxo-4-(piperidin-4-yl)imidazolidin-1-yl]methyl}furan-2-carboxamide
• IUPAC传统名: 5-tert-butyl-4-{[4-methyl-2,5-dioxo-4-(piperidin-4-yl)imidazolidin-1-yl]methyl}furan-2-carboxamide
• 别名: 5-tert-butyl-4-[(4-methyl-2,5-dioxo-4-piperidin-4-ylimidazolidin-1-yl)methyl]-2-furamide

理论计算性质

Provided by Chembridge

• LOG S: -2.84
• 极化表面积: 117.67 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 3
• Log P: 1.05

JChem

• 摩尔折射率: 100.0011 cm^3
• 极化性: 38.291782 Å^3
• 极化表面积: 117.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 11.269389
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.598151
• LogD (pH = 7.4): -1.9280175
• Log P: 0.36847657