5-{[2,5-dioxo-4-(piperidin-4-yl)-4-propylimidazolidin-1-yl]methyl}-N-methylfuran-2-carboxamide

• ChemBase编号: 701043
• 分子式: C18H26N4O4
• 平均质量: 362.42344
• 单一同位素质量: 362.19540533
• SMILES: N1(C(=O)NC(C1=O)(C1CCNCC1)CCC)Cc1oc(C(=O)NC)cc1
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)Cc1ccc(o1)C(=O)NC)C1CCNCC1
• InChI: InChI=1S/C18H26N4O4/c1-3-8-18(12-6-9-20-10-7-12)16(24)22(17(25)21-18)11-13-4-5-14(26-13)15(23)19-2/h4-5,12,20H,3,6-11H2,1-2H3,(H,19,23)(H,21,25)
• InChIKey: PDKDGCBQWYPDIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2,5-dioxo-4-(piperidin-4-yl)-4-propylimidazolidin-1-yl]methyl}-N-methylfuran-2-carboxamide
• IUPAC传统名: 5-{[2,5-dioxo-4-(piperidin-4-yl)-4-propylimidazolidin-1-yl]methyl}-N-methylfuran-2-carboxamide
• 别名: 5-[(2,5-dioxo-4-piperidin-4-yl-4-propylimidazolidin-1-yl)methyl]-N-methyl-2-furamide

理论计算性质

JChem

• Acid pKa: 11.146397
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.9524384
• LogD (pH = 7.4): -2.2823086
• Log P: -0.046134476
• 摩尔折射率: 95.3569 cm^3
• 极化性: 36.536522 Å^3
• 极化表面积: 103.68 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: 5
• 质子供体: 3
• Log P: 0.65
• LOG S: -2.4
• 极化表面积: 103.68 Å^2
• 可自由旋转的化学键: 6