2,6-dihydroxy-N-methyl-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]benzamide

• ChemBase编号: 415986
• 分子式: C14H17N3O4
• 平均质量: 291.30248
• 单一同位素质量: 291.12190604
• SMILES: C(=O)(c1c(O)cccc1O)N(Cc1nc(on1)CCC)C
• Canonical SMILES: CCCc1onc(n1)CN(C(=O)c1c(O)cccc1O)C
• InChI: InChI=1S/C14H17N3O4/c1-3-5-12-15-11(16-21-12)8-17(2)14(20)13-9(18)6-4-7-10(13)19/h4,6-7,18-19H,3,5,8H2,1-2H3
• InChIKey: QOCVKNFWYFJLQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dihydroxy-N-methyl-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]benzamide
• IUPAC传统名: 2,6-dihydroxy-N-methyl-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]benzamide
• 别名: 2,6-dihydroxy-N-methyl-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 8.020033
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.255714
• LogD (pH = 7.4): 3.1631415
• Log P: 3.2570176
• 摩尔折射率: 77.2996 cm^3
• 极化性: 28.302446 Å^3
• 极化表面积: 99.69 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: 6
• 质子供体: 2
• Log P: 1.21
• LOG S: -1.78
• 极化表面积: 99.69 Å^2
• 可自由旋转的化学键: 5