2,3,5,6-tetramethyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}benzamide

• ChemBase编号: 645963
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: n1c(cc(o1)CNC(=O)c1c(c(cc(c1C)C)C)C)c1cnccc1
• Canonical SMILES: O=C(c1c(C)c(C)cc(c1C)C)NCc1onc(c1)c1cccnc1
• InChI: InChI=1S/C20H21N3O2/c1-12-8-13(2)15(4)19(14(12)3)20(24)22-11-17-9-18(23-25-17)16-6-5-7-21-10-16/h5-10H,11H2,1-4H3,(H,22,24)
• InChIKey: QQNHUBCLUUIXPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3,5,6-tetramethyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}benzamide
• IUPAC传统名: 2,3,5,6-tetramethyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}benzamide
• 别名: 2,3,5,6-tetramethyl-N-[(3-pyridin-3-ylisoxazol-5-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.413096
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9096556
• LogD (pH = 7.4): 3.9254644
• Log P: 3.9256706
• 摩尔折射率: 98.7373 cm^3
• 极化性: 37.69526 Å^3
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.85
• LOG S: -4.08
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 4