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

• ChemBase编号: 836537
• 分子式: C23H19N3O3
• 平均质量: 385.41526
• 单一同位素质量: 385.14264148
• SMILES: n1c(cc(o1)CN(C(=O)c1cc(c2ccc(cc2)O)ccc1)C)c1cnccc1
• Canonical SMILES: Oc1ccc(cc1)c1cccc(c1)C(=O)N(Cc1onc(c1)c1cccnc1)C
• InChI: InChI=1S/C23H19N3O3/c1-26(15-21-13-22(25-29-21)19-6-3-11-24-14-19)23(28)18-5-2-4-17(12-18)16-7-9-20(27)10-8-16/h2-14,27H,15H2,1H3
• InChIKey: WJBFUSREWFJHGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-hydroxyphenyl)-N-methyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}benzamide
• IUPAC传统名: 3-(4-hydroxyphenyl)-N-methyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}benzamide
• 别名: 4'-hydroxy-N-methyl-N-[(3-pyridin-3-ylisoxazol-5-yl)methyl]biphenyl-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.861723
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4232879
• LogD (pH = 7.4): 3.4376266
• Log P: 3.4393213
• 摩尔折射率: 110.5863 cm^3
• 极化性: 44.047752 Å^3
• 极化表面积: 79.46 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: 5
• 质子供体: 1
• Log P: 2.88
• LOG S: -3.89
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 5