2-hydroxy-N-{2-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]ethyl}-3,5-bis(propan-2-yl)benzamide

• ChemBase编号: 385275
• 分子式: C18H25N3O4
• 平均质量: 347.4088
• 单一同位素质量: 347.1845063
• SMILES: c1(c(c(cc(c1)C(C)C)C(C)C)O)C(=O)NCCc1nc(on1)CO
• Canonical SMILES: OCc1onc(n1)CCNC(=O)c1cc(cc(c1O)C(C)C)C(C)C
• InChI: InChI=1S/C18H25N3O4/c1-10(2)12-7-13(11(3)4)17(23)14(8-12)18(24)19-6-5-15-20-16(9-22)25-21-15/h7-8,10-11,22-23H,5-6,9H2,1-4H3,(H,19,24)
• InChIKey: ACPLBFFWPZAEOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-N-{2-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]ethyl}-3,5-bis(propan-2-yl)benzamide
• IUPAC传统名: 2-hydroxy-N-{2-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]ethyl}-3,5-diisopropylbenzamide
• 别名: 2-hydroxy-N-{2-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]ethyl}-3,5-diisopropylbenzamide

理论计算性质

JChem

• Acid pKa: 8.978711
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.4258137
• LogD (pH = 7.4): 3.414698
• Log P: 3.4259574
• 摩尔折射率: 95.9773 cm^3
• 极化性: 35.555523 Å^3
• 极化表面积: 108.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 2.94
• LOG S: -3.66
• 极化表面积: 108.48 Å^2
• 可自由旋转的化学键: 7