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

• ChemBase编号: 830645
• 分子式: C13H19N3O3
• 平均质量: 265.30826
• 单一同位素质量: 265.14264148
• SMILES: c1(noc(c1)CN1CCOCC1)C(=O)NC1CCC1
• Canonical SMILES: O=C(c1noc(c1)CN1CCOCC1)NC1CCC1
• InChI: InChI=1S/C13H19N3O3/c17-13(14-10-2-1-3-10)12-8-11(19-15-12)9-16-4-6-18-7-5-16/h8,10H,1-7,9H2,(H,14,17)
• InChIKey: XVPAVUVICVSLBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclobutyl-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-cyclobutyl-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: N-cyclobutyl-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): 0.18010761
• LogD (pH = 7.4): 0.34835574
• Log P: 0.35098854
• 摩尔折射率: 70.41 cm^3
• 极化性: 26.553059 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: 0.31
• LOG S: -1.5
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 4