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

• ChemBase编号: 616389
• 分子式: C16H21N3O2
• 平均质量: 287.35684
• 单一同位素质量: 287.16337693
• SMILES: c1(noc(c1)CCC)C(=O)N(Cc1ncc(cc1)CC)C
• Canonical SMILES: CCCc1onc(c1)C(=O)N(Cc1ccc(cn1)CC)C
• InChI: InChI=1S/C16H21N3O2/c1-4-6-14-9-15(18-21-14)16(20)19(3)11-13-8-7-12(5-2)10-17-13/h7-10H,4-6,11H2,1-3H3
• InChIKey: XPNRHQRTNFVLDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethylpyridin-2-yl)methyl]-N-methyl-5-propyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(5-ethylpyridin-2-yl)methyl]-N-methyl-5-propyl-1,2-oxazole-3-carboxamide
• 别名: N-[(5-ethyl-2-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): 2.6857188
• LogD (pH = 7.4): 2.733896
• Log P: 2.734549
• 摩尔折射率: 81.8502 cm^3
• 极化性: 30.591253 Å^3
• 极化表面积: 59.23 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: 4
• 质子供体: 0
• Log P: 1.1
• LOG S: -0.94
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 6