5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 4615
• 分子式: C23H24ClN3O5
• 平均质量: 457.90676
• 单一同位素质量: 457.14044856
• SMILES: C1COCCN1Cc1ccc(cc1)c1c(C(=O)NCC)noc1c1cc(Cl)c(O)cc1O
• Canonical SMILES: CCNC(=O)c1noc(c1c1ccc(cc1)CN1CCOCC1)c1cc(Cl)c(cc1O)O
• InChI: InChI=1S/C23H24ClN3O5/c1-2-25-23(30)21-20(22(32-26-21)16-11-17(24)19(29)12-18(16)28)15-5-3-14(4-6-15)13-27-7-9-31-10-8-27/h3-6,11-12,28-29H,2,7-10,13H2,1H3,(H,25,30)
• InChIKey: APGOABVITLQCKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide
• 别名: 5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]isoxazole-3-carboxamide

登记号

• PubChem SID: 99443432; 160968047
• PubChem CID: 10456828

理论计算性质

JChem

• Acid pKa: 7.4422183
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.4457315
• LogD (pH = 7.4): 2.4682727
• Log P: 2.4982004
• 摩尔折射率: 122.3854 cm^3
• 极化性: 48.535156 Å^3
• 极化表面积: 108.06 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.36
• LOG S: -3.61
• 溶解度: 1.13e-01 g/l

详细说明

DrugBank - DB06961

Drug information: experimental