N-[5-(ethanesulfonyl)-2-methoxyphenyl]-5-[3-(pyridin-2-yl)phenyl]-1,3-oxazol-2-amine

• ChemBase编号: 4985
• 分子式: C23H21N3O4S
• 平均质量: 435.49554
• 单一同位素质量: 435.12527717
• SMILES: O=S(=O)(CC)c1ccc(OC)c(c1)Nc1ncc(o1)c1cccc(c1)c1ccccn1
• Canonical SMILES: COc1ccc(cc1Nc1ncc(o1)c1cccc(c1)c1ccccn1)S(=O)(=O)CC
• InChI: InChI=1S/C23H21N3O4S/c1-3-31(27,28)18-10-11-21(29-2)20(14-18)26-23-25-15-22(30-23)17-8-6-7-16(13-17)19-9-4-5-12-24-19/h4-15H,3H2,1-2H3,(H,25,26)
• InChIKey: HTIZPBXCJPQDEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-(ethanesulfonyl)-2-methoxyphenyl]-5-[3-(pyridin-2-yl)phenyl]-1,3-oxazol-2-amine
• IUPAC传统名: N-[5-(ethanesulfonyl)-2-methoxyphenyl]-5-[3-(pyridin-2-yl)phenyl]-1,3-oxazol-2-amine
• 别名: N-[5-(ETHYLSULFONYL)-2-METHOXYPHENYL]-5-[3-(2-PYRIDINYL)PHENYL]-1,3-OXAZOL-2-AMINE

登记号

• PubChem SID: 160968417; 99443805
• PubChem CID: 4369497

理论计算性质

JChem

• Acid pKa: 9.28751
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.583214
• LogD (pH = 7.4): 3.607728
• Log P: 3.6135771
• 摩尔折射率: 117.4803 cm^3
• 极化性: 48.37824 Å^3
• 极化表面积: 94.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.89
• LOG S: -4.21
• 溶解度: 2.69e-02 g/l

详细说明

DrugBank - DB07334

Drug information: experimental