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

• ChemBase编号: 727401
• 分子式: C14H23N3O3
• 平均质量: 281.35072
• 单一同位素质量: 281.17394161
• SMILES: c1(noc(c1)CN1CCOCC1)C(=O)N(CC)CCC
• Canonical SMILES: CCCN(C(=O)c1noc(c1)CN1CCOCC1)CC
• InChI: InChI=1S/C14H23N3O3/c1-3-5-17(4-2)14(18)13-10-12(20-15-13)11-16-6-8-19-9-7-16/h10H,3-9,11H2,1-2H3
• InChIKey: NXHSJDJMPFIGAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-(morpholin-4-ylmethyl)-N-propyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-ethyl-5-(morpholin-4-ylmethyl)-N-propyl-1,2-oxazole-3-carboxamide
• 别名: N-ethyl-5-(morpholin-4-ylmethyl)-N-propylisoxazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7300517
• LogD (pH = 7.4): 0.89804626
• Log P: 0.9006697
• 摩尔折射率: 77.5157 cm^3
• 极化性: 29.097795 Å^3
• 极化表面积: 58.81 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: 0
• Log P: -1.15
• LOG S: -1.58
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 6