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

• ChemBase编号: 668498
• 分子式: C17H27N3O3
• 平均质量: 321.41458
• 单一同位素质量: 321.20524174
• SMILES: c1(noc(c1)CN1CCOCC1)C(=O)NC1CCCCCCC1
• Canonical SMILES: O=C(c1noc(c1)CN1CCOCC1)NC1CCCCCCC1
• InChI: InChI=1S/C17H27N3O3/c21-17(18-14-6-4-2-1-3-5-7-14)16-12-15(23-19-16)13-20-8-10-22-11-9-20/h12,14H,1-11,13H2,(H,18,21)
• InChIKey: ZDIDNBYZPLCQHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclooctyl-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-cyclooctyl-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: N-cyclooctyl-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): 1.9583822
• LogD (pH = 7.4): 2.1266303
• Log P: 2.1292632
• 摩尔折射率: 88.814 cm^3
• 极化性: 33.880875 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: 2.54
• LOG S: -2.5
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 4