N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]-3-(propan-2-yl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 495795
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: c1(cc(no1)C(C)C)C(=O)NCC(N1CCOCC1)c1ncccc1
• Canonical SMILES: O=C(c1onc(c1)C(C)C)NCC(c1ccccn1)N1CCOCC1
• InChI: InChI=1S/C18H24N4O3/c1-13(2)15-11-17(25-21-15)18(23)20-12-16(14-5-3-4-6-19-14)22-7-9-24-10-8-22/h3-6,11,13,16H,7-10,12H2,1-2H3,(H,20,23)
• InChIKey: ZLRXLGXKTNOFLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]-3-(propan-2-yl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-isopropyl-N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]-1,2-oxazole-5-carboxamide
• 别名: 3-isopropyl-N-[2-(4-morpholinyl)-2-(2-pyridinyl)ethyl]-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.434401
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2672354
• LogD (pH = 7.4): 1.3068088
• Log P: 1.3073739
• 摩尔折射率: 93.9179 cm^3
• 极化性: 35.859493 Å^3
• 极化表面积: 80.49 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: 6
• 质子供体: 1
• Log P: -1.0
• LOG S: -0.87
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 6