N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}-5-propyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 538062
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: c1(noc(c1)CCC)C(=O)NCc1c(N2CCOCC2)nccc1
• Canonical SMILES: CCCc1onc(c1)C(=O)NCc1cccnc1N1CCOCC1
• InChI: InChI=1S/C17H22N4O3/c1-2-4-14-11-15(20-24-14)17(22)19-12-13-5-3-6-18-16(13)21-7-9-23-10-8-21/h3,5-6,11H,2,4,7-10,12H2,1H3,(H,19,22)
• InChIKey: QWSRAPCSRFWTQA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.342353
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2898
• LogD (pH = 7.4): 1.9334247
• Log P: 1.9554119
• 摩尔折射率: 91.6501 cm^3
• 极化性: 33.65346 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: 5
• 质子供体: 1
• Log P: 1.81
• LOG S: -4.01
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 4