N-(dimethyl-1,2-oxazol-4-yl)-4-[2,5-dioxo-4-(pyridin-3-yl)imidazolidin-4-yl]piperidine-1-carboxamide

• ChemBase编号: 662109
• 分子式: C19H22N6O4
• 平均质量: 398.41578
• 单一同位素质量: 398.17025321
• SMILES: C1(=O)NC(=O)NC1(c1cnccc1)C1CCN(C(=O)Nc2c(onc2C)C)CC1
• Canonical SMILES: O=C1NC(=O)C(N1)(C1CCN(CC1)C(=O)Nc1c(C)noc1C)c1cccnc1
• InChI: InChI=1S/C19H22N6O4/c1-11-15(12(2)29-24-11)21-18(28)25-8-5-13(6-9-25)19(14-4-3-7-20-10-14)16(26)22-17(27)23-19/h3-4,7,10,13H,5-6,8-9H2,1-2H3,(H,21,28)(H2,22,23,26,27)
• InChIKey: CAKWAJBLFALCBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(dimethyl-1,2-oxazol-4-yl)-4-[2,5-dioxo-4-(pyridin-3-yl)imidazolidin-4-yl]piperidine-1-carboxamide
• IUPAC传统名: N-(dimethyl-1,2-oxazol-4-yl)-4-[2,5-dioxo-4-(pyridin-3-yl)imidazolidin-4-yl]piperidine-1-carboxamide
• 别名: N-(3,5-dimethylisoxazol-4-yl)-4-(2,5-dioxo-4-pyridin-3-ylimidazolidin-4-yl)piperidine-1-carboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 9.621042
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.39534387
• LogD (pH = 7.4): -0.34137917
• Log P: -0.3380285
• 摩尔折射率: 104.0671 cm^3
• 极化性: 38.537746 Å^3
• 极化表面积: 129.46 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 6
• 质子供体: 3
• Log P: -0.34
• LOG S: -3.12
• 极化表面积: 129.46 Å^2