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

• ChemBase编号: 399293
• 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)c1cnccc1
• Canonical SMILES: O=C(c1onc(c1)C(C)C)NCC(c1cccnc1)N1CCOCC1
• InChI: InChI=1S/C18H24N4O3/c1-13(2)15-10-17(25-21-15)18(23)20-12-16(14-4-3-5-19-11-14)22-6-8-24-9-7-22/h3-5,10-11,13,16H,6-9,12H2,1-2H3,(H,20,23)
• InChIKey: SZMZEUYBQYBQLO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.43492
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.93168575
• LogD (pH = 7.4): 1.0715678
• Log P: 1.0737128
• 摩尔折射率: 94.365 cm^3
• 极化性: 35.858574 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