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

• ChemBase编号: 731190
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c1(cc(no1)CC(C)C)C(=O)NCC(N1CCOCC1)c1ccncc1
• Canonical SMILES: CC(Cc1noc(c1)C(=O)NCC(c1ccncc1)N1CCOCC1)C
• InChI: InChI=1S/C19H26N4O3/c1-14(2)11-16-12-18(26-22-16)19(24)21-13-17(15-3-5-20-6-4-15)23-7-9-25-10-8-23/h3-6,12,14,17H,7-11,13H2,1-2H3,(H,21,24)
• InChIKey: LXNSKUSAMUJHPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.4423685
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0824707
• LogD (pH = 7.4): 1.2594913
• Log P: 1.2623143
• 摩尔折射率: 98.9401 cm^3
• 极化性: 37.693905 Å^3
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.47
• LOG S: -1.42
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 7