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

• ChemBase编号: 644984
• 分子式: C14H16ClN3O2
• 平均质量: 293.74874
• 单一同位素质量: 293.09310445
• SMILES: c1(noc(c1)CCC)C(=O)N(Cc1c(nccc1)Cl)C
• Canonical SMILES: CCCc1onc(c1)C(=O)N(Cc1cccnc1Cl)C
• InChI: InChI=1S/C14H16ClN3O2/c1-3-5-11-8-12(17-20-11)14(19)18(2)9-10-6-4-7-16-13(10)15/h4,6-8H,3,5,9H2,1-2H3
• InChIKey: HOPDVXBDXLJKKU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.519298
• LogD (pH = 7.4): 2.5193088
• Log P: 2.5193088
• 摩尔折射率: 78.5963 cm^3
• 极化性: 28.971048 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: 0.77
• LOG S: -2.0
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5