N-methyl-5-propyl-N-[1-(pyridin-3-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 855405
• 分子式: C15H19N3O2
• 平均质量: 273.33026
• 单一同位素质量: 273.14772686
• SMILES: c1(C(=O)N(C(c2cnccc2)C)C)noc(c1)CCC
• Canonical SMILES: CCCc1onc(c1)C(=O)N(C(c1cccnc1)C)C
• InChI: InChI=1S/C15H19N3O2/c1-4-6-13-9-14(17-20-13)15(19)18(3)11(2)12-7-5-8-16-10-12/h5,7-11H,4,6H2,1-3H3
• InChIKey: BMLANXGJIWVJTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-propyl-N-[1-(pyridin-3-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-methyl-5-propyl-N-[1-(pyridin-3-yl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: N-methyl-5-propyl-N-[1-(3-pyridinyl)ethyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.042802
• LogD (pH = 7.4): 2.110705
• Log P: 2.1116621
• 摩尔折射率: 77.149 cm^3
• 极化性: 28.828983 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.45
• LOG S: -0.28
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5