3-(4-hydroxyphenyl)-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}benzamide

• ChemBase编号: 657576
• 分子式: C18H17N3O4
• 平均质量: 339.34528
• 单一同位素质量: 339.12190604
• SMILES: c1(nonc1C)OCCNC(=O)c1cc(c2ccc(cc2)O)ccc1
• Canonical SMILES: Oc1ccc(cc1)c1cccc(c1)C(=O)NCCOc1nonc1C
• InChI: InChI=1S/C18H17N3O4/c1-12-18(21-25-20-12)24-10-9-19-17(23)15-4-2-3-14(11-15)13-5-7-16(22)8-6-13/h2-8,11,22H,9-10H2,1H3,(H,19,23)
• InChIKey: SOGCAGVQUMDPDL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.861912
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.349926
• LogD (pH = 7.4): 2.348457
• Log P: 2.3499448
• 摩尔折射率: 92.978 cm^3
• 极化性: 35.543858 Å^3
• 极化表面积: 97.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.52
• LOG S: -4.1
• 极化表面积: 97.48 Å^2
• 可自由旋转的化学键: 6