N-(dimethyl-1,2-oxazol-4-yl)-2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]morpholine-4-carboxamide

• ChemBase编号: 463949
• 分子式: C15H21N5O4
• 平均质量: 335.35834
• 单一同位素质量: 335.15935418
• SMILES: c1(NC(=O)N2CC(Cc3nc(on3)CC)OCC2)c(onc1C)C
• Canonical SMILES: CCc1onc(n1)CC1OCCN(C1)C(=O)Nc1c(C)noc1C
• InChI: InChI=1S/C15H21N5O4/c1-4-13-16-12(19-24-13)7-11-8-20(5-6-22-11)15(21)17-14-9(2)18-23-10(14)3/h11H,4-8H2,1-3H3,(H,17,21)
• InChIKey: NVWXVFGIYWFXBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(dimethyl-1,2-oxazol-4-yl)-2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]morpholine-4-carboxamide
• IUPAC传统名: N-(dimethyl-1,2-oxazol-4-yl)-2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]morpholine-4-carboxamide
• 别名: N-(3,5-dimethylisoxazol-4-yl)-2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]morpholine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.702004
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1569703
• LogD (pH = 7.4): 1.1567775
• Log P: 1.1569868
• 摩尔折射率: 87.8254 cm^3
• 极化性: 31.677614 Å^3
• 极化表面积: 106.52 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: 7
• 质子供体: 1
• Log P: -0.57
• LOG S: -2.47
• 极化表面积: 106.52 Å^2
• 可自由旋转的化学键: 4