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

• ChemBase编号: 681652
• 分子式: C13H15N3O2
• 平均质量: 245.2771
• 单一同位素质量: 245.11642674
• SMILES: c1(c(nco1)C)C(=O)NCCCc1ncccc1
• Canonical SMILES: O=C(c1ocnc1C)NCCCc1ccccn1
• InChI: InChI=1S/C13H15N3O2/c1-10-12(18-9-16-10)13(17)15-8-4-6-11-5-2-3-7-14-11/h2-3,5,7,9H,4,6,8H2,1H3,(H,15,17)
• InChIKey: OHOIQNVRDAWABJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-[3-(pyridin-2-yl)propyl]-1,3-oxazole-5-carboxamide
• IUPAC传统名: 4-methyl-N-[3-(pyridin-2-yl)propyl]-1,3-oxazole-5-carboxamide
• 别名: 4-methyl-N-[3-(2-pyridinyl)propyl]-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.094695
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.10739245
• LogD (pH = 7.4): 0.1541312
• Log P: 0.15477137
• 摩尔折射率: 66.5994 cm^3
• 极化性: 25.158365 Å^3
• 极化表面积: 68.02 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: 1
• Log P: 0.19
• LOG S: -3.2
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 5