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

• ChemBase编号: 734042
• 分子式: C15H19N3O2
• 平均质量: 273.33026
• 单一同位素质量: 273.14772686
• SMILES: c1(noc(c1)CCC)C(=O)N(Cc1c(cncc1)C)C
• Canonical SMILES: CCCc1onc(c1)C(=O)N(Cc1ccncc1C)C
• InChI: InChI=1S/C15H19N3O2/c1-4-5-13-8-14(17-20-13)15(19)18(3)10-12-6-7-16-9-11(12)2/h6-9H,4-5,10H2,1-3H3
• InChIKey: TZMVNUKFIGIHSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(3-methylpyridin-4-yl)methyl]-5-propyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-methyl-N-[(3-methylpyridin-4-yl)methyl]-5-propyl-1,2-oxazole-3-carboxamide
• 别名: N-methyl-N-[(3-methyl-4-pyridinyl)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): 1.9329146
• LogD (pH = 7.4): 2.2031522
• Log P: 2.2085085
• 摩尔折射率: 77.7714 cm^3
• 极化性: 28.754356 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: 0.56
• LOG S: -0.37
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5