N-(1-hydroxybutan-2-yl)-3-(5-methyl-1,2,4-oxadiazol-3-yl)-N-(pyridin-2-ylmethyl)benzamide

• ChemBase编号: 668217
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: n1c(noc1C)c1cc(C(=O)N(Cc2ncccc2)C(CO)CC)ccc1
• Canonical SMILES: CCC(N(C(=O)c1cccc(c1)c1noc(n1)C)Cc1ccccn1)CO
• InChI: InChI=1S/C20H22N4O3/c1-3-18(13-25)24(12-17-9-4-5-10-21-17)20(26)16-8-6-7-15(11-16)19-22-14(2)27-23-19/h4-11,18,25H,3,12-13H2,1-2H3
• InChIKey: KFDIWZFOMHWWGP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.093666
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.451006
• LogD (pH = 7.4): 2.46854
• Log P: 2.4687684
• 摩尔折射率: 112.5663 cm^3
• 极化性: 38.837254 Å^3
• 极化表面积: 92.35 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: 1
• Log P: 1.47
• LOG S: -1.82
• 极化表面积: 92.35 Å^2
• 可自由旋转的化学键: 7