4-{1-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]pyrrolidin-3-yl}-2-(pyridin-4-yl)pyridine

• ChemBase编号: 486168
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: c1(C(=O)N2CC(c3cc(ncc3)c3ccncc3)CC2)cc(no1)C(C)C
• Canonical SMILES: O=C(c1onc(c1)C(C)C)N1CCC(C1)c1ccnc(c1)c1ccncc1
• InChI: InChI=1S/C21H22N4O2/c1-14(2)18-12-20(27-24-18)21(26)25-10-6-17(13-25)16-5-9-23-19(11-16)15-3-7-22-8-4-15/h3-5,7-9,11-12,14,17H,6,10,13H2,1-2H3
• InChIKey: QZMCXPBEQUREKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]pyrrolidin-3-yl}-2-(pyridin-4-yl)pyridine
• IUPAC传统名: 4-[1-(3-isopropyl-1,2-oxazole-5-carbonyl)pyrrolidin-3-yl]-2-(pyridin-4-yl)pyridine
• 别名: 4-{1-[(3-isopropylisoxazol-5-yl)carbonyl]pyrrolidin-3-yl}-2,4'-bipyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.392114
• LogD (pH = 7.4): 2.432448
• Log P: 2.4329822
• 摩尔折射率: 102.6002 cm^3
• 极化性: 39.977253 Å^3
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.5
• LOG S: -2.27
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 4