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

• ChemBase编号: 655893
• 分子式: C15H19N3O2
• 平均质量: 273.33026
• 单一同位素质量: 273.14772686
• SMILES: C(=O)(N(C(c1ncccc1)CC)C)Cc1onc(c1)C
• Canonical SMILES: CCC(N(C(=O)Cc1onc(c1)C)C)c1ccccn1
• InChI: InChI=1S/C15H19N3O2/c1-4-14(13-7-5-6-8-16-13)18(3)15(19)10-12-9-11(2)17-20-12/h5-9,14H,4,10H2,1-3H3
• InChIKey: RWRXNFHOAKHCEH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.332582
• LogD (pH = 7.4): 1.3466964
• Log P: 1.3468795
• 摩尔折射率: 75.8436 cm^3
• 极化性: 29.029003 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: 0.48
• LOG S: -0.3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5