N-cyclopentyl-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 548169
• 分子式: C14H21N3O3
• 平均质量: 279.33484
• 单一同位素质量: 279.15829155
• SMILES: c1(noc(c1)CN1CCOCC1)C(=O)NC1CCCC1
• Canonical SMILES: O=C(c1noc(c1)CN1CCOCC1)NC1CCCC1
• InChI: InChI=1S/C14H21N3O3/c18-14(15-11-3-1-2-4-11)13-9-12(20-16-13)10-17-5-7-19-8-6-17/h9,11H,1-8,10H2,(H,15,18)
• InChIKey: DHPGYLQGFHNQAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-cyclopentyl-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: N-cyclopentyl-5-(4-morpholinylmethyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.337649
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6246763
• LogD (pH = 7.4): 0.7929244
• Log P: 0.7955572
• 摩尔折射率: 75.011 cm^3
• 极化性: 28.382599 Å^3
• 极化表面积: 67.6 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: 1
• Log P: 0.87
• LOG S: -1.93
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 4