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

• ChemBase编号: 596652
• 分子式: C14H17N3O3
• 平均质量: 275.30308
• 单一同位素质量: 275.12699142
• SMILES: n1oc(cc1C)CC(=O)NCC(Oc1cnccc1)C
• Canonical SMILES: O=C(Cc1onc(c1)C)NCC(Oc1cccnc1)C
• InChI: InChI=1S/C14H17N3O3/c1-10-6-13(20-17-10)7-14(18)16-8-11(2)19-12-4-3-5-15-9-12/h3-6,9,11H,7-8H2,1-2H3,(H,16,18)
• InChIKey: ACAYVAFFIYCYRY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.502213
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.21876985
• LogD (pH = 7.4): 0.28565514
• Log P: 0.28659645
• 摩尔折射率: 72.8096 cm^3
• 极化性: 27.901838 Å^3
• 极化表面积: 77.25 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: 1
• Log P: 0.07
• LOG S: -2.58
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 6