3-[2-(3-methyl-1,2-oxazol-5-yl)acetamido]-4-(2-methylpiperidin-1-yl)benzamide

• ChemBase编号: 566716
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: N1(c2c(NC(=O)Cc3onc(c3)C)cc(C(=O)N)cc2)C(C)CCCC1
• Canonical SMILES: O=C(Nc1cc(ccc1N1CCCCC1C)C(=O)N)Cc1onc(c1)C
• InChI: InChI=1S/C19H24N4O3/c1-12-9-15(26-22-12)11-18(24)21-16-10-14(19(20)25)6-7-17(16)23-8-4-3-5-13(23)2/h6-7,9-10,13H,3-5,8,11H2,1-2H3,(H2,20,25)(H,21,24)
• InChIKey: IEZMTENGXBFVPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3-methyl-1,2-oxazol-5-yl)acetamido]-4-(2-methylpiperidin-1-yl)benzamide
• IUPAC传统名: 3-[2-(3-methyl-1,2-oxazol-5-yl)acetamido]-4-(2-methylpiperidin-1-yl)benzamide
• 别名: 3-{[(3-methylisoxazol-5-yl)acetyl]amino}-4-(2-methylpiperidin-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.186384
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6858081
• LogD (pH = 7.4): 1.6868243
• Log P: 1.686838
• 摩尔折射率: 101.6217 cm^3
• 极化性: 36.87043 Å^3
• 极化表面积: 101.46 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: 2
• Log P: 1.69
• LOG S: -3.24
• 极化表面积: 101.46 Å^2
• 可自由旋转的化学键: 5