3-{2-[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione

• ChemBase编号: 699974
• 分子式: C14H18N4O4
• 平均质量: 306.31712
• 单一同位素质量: 306.13280508
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1C(c2noc(c2)C)CCCC1
• Canonical SMILES: Cc1onc(c1)C1CCCCN1C(=O)CN1C(=O)CNC1=O
• InChI: InChI=1S/C14H18N4O4/c1-9-6-10(16-22-9)11-4-2-3-5-17(11)13(20)8-18-12(19)7-15-14(18)21/h6,11H,2-5,7-8H2,1H3,(H,15,21)
• InChIKey: SULRLVDUNJPZHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• IUPAC传统名: 3-{2-[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• 别名: 3-{2-[2-(5-methyl-3-isoxazolyl)-1-piperidinyl]-2-oxoethyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.489411
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.675779
• LogD (pH = 7.4): -0.67581236
• Log P: -0.67577744
• 摩尔折射率: 76.2124 cm^3
• 极化性: 28.82723 Å^3
• 极化表面积: 95.75 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.69
• LOG S: -2.15
• 极化表面积: 95.75 Å^2
• 可自由旋转的化学键: 3