3-[(3-ethyl-1,2-oxazol-5-yl)methyl]-5-(piperidin-4-yl)-5-(pyridin-3-yl)imidazolidine-2,4-dione

• ChemBase编号: 559150
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: N1(C(=O)C(NC1=O)(c1cnccc1)C1CCNCC1)Cc1onc(c1)CC
• Canonical SMILES: CCc1noc(c1)CN1C(=O)NC(C1=O)(C1CCNCC1)c1cccnc1
• InChI: InChI=1S/C19H23N5O3/c1-2-15-10-16(27-23-15)12-24-17(25)19(22-18(24)26,13-5-8-20-9-6-13)14-4-3-7-21-11-14/h3-4,7,10-11,13,20H,2,5-6,8-9,12H2,1H3,(H,22,26)
• InChIKey: KGOLZSVFASAEPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-ethyl-1,2-oxazol-5-yl)methyl]-5-(piperidin-4-yl)-5-(pyridin-3-yl)imidazolidine-2,4-dione
• IUPAC传统名: 3-[(3-ethyl-1,2-oxazol-5-yl)methyl]-5-(piperidin-4-yl)-5-(pyridin-3-yl)imidazolidine-2,4-dione
• 别名: 3-[(3-ethylisoxazol-5-yl)methyl]-5-piperidin-4-yl-5-pyridin-3-ylimidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 10.614588
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.7647698
• LogD (pH = 7.4): -2.0363724
• Log P: -5.0157454E-4
• 摩尔折射率: 98.2334 cm^3
• 极化性: 37.70984 Å^3
• 极化表面积: 100.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.1
• LOG S: -2.83
• 极化表面积: 100.36 Å^2
• 可自由旋转的化学键: 5