2-(3-methyl-1,2-oxazol-5-yl)-N-propyl-N-(pyridin-3-ylmethyl)acetamide

• ChemBase编号: 823253
• 分子式: C15H19N3O2
• 平均质量: 273.33026
• 单一同位素质量: 273.14772686
• SMILES: C(=O)(Cc1onc(c1)C)N(Cc1cnccc1)CCC
• Canonical SMILES: CCCN(C(=O)Cc1onc(c1)C)Cc1cccnc1
• InChI: InChI=1S/C15H19N3O2/c1-3-7-18(11-13-5-4-6-16-10-13)15(19)9-14-8-12(2)17-20-14/h4-6,8,10H,3,7,9,11H2,1-2H3
• InChIKey: KUSQUASVLKHKSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-1,2-oxazol-5-yl)-N-propyl-N-(pyridin-3-ylmethyl)acetamide
• IUPAC传统名: 2-(3-methyl-1,2-oxazol-5-yl)-N-propyl-N-(pyridin-3-ylmethyl)acetamide
• 别名: 2-(3-methylisoxazol-5-yl)-N-propyl-N-(pyridin-3-ylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.981172
• LogD (pH = 7.4): 1.0524416
• Log P: 1.0534513
• 摩尔折射率: 76.6205 cm^3
• 极化性: 29.028524 Å^3
• 极化表面积: 59.23 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: 4
• 质子供体: 0
• Log P: 0.46
• LOG S: -0.29
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 6