4-(diethylamino)-N-methyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}benzamide

• ChemBase编号: 651533
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: n1c(cc(o1)CN(C(=O)c1ccc(N(CC)CC)cc1)C)c1ccncc1
• Canonical SMILES: CCN(c1ccc(cc1)C(=O)N(Cc1onc(c1)c1ccncc1)C)CC
• InChI: InChI=1S/C21H24N4O2/c1-4-25(5-2)18-8-6-17(7-9-18)21(26)24(3)15-19-14-20(23-27-19)16-10-12-22-13-11-16/h6-14H,4-5,15H2,1-3H3
• InChIKey: MCDWMZZTCSTMIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(diethylamino)-N-methyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}benzamide
• IUPAC传统名: 4-(diethylamino)-N-methyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}benzamide
• 别名: 4-(diethylamino)-N-methyl-N-{[3-(4-pyridinyl)-5-isoxazolyl]methyl}benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.885123
• LogD (pH = 7.4): 2.9169042
• Log P: 2.917321
• 摩尔折射率: 107.395 cm^3
• 极化性: 40.980362 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.77
• LOG S: -3.37
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 7