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

• ChemBase编号: 601395
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: n1c(noc1C)c1cc(C(=O)N(Cc2ccncc2)C(CC)C)ccc1
• Canonical SMILES: CCC(N(C(=O)c1cccc(c1)c1noc(n1)C)Cc1ccncc1)C
• InChI: InChI=1S/C20H22N4O2/c1-4-14(2)24(13-16-8-10-21-11-9-16)20(25)18-7-5-6-17(12-18)19-22-15(3)26-23-19/h5-12,14H,4,13H2,1-3H3
• InChIKey: XUBYIDVQWNMUQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(butan-2-yl)-3-(5-methyl-1,2,4-oxadiazol-3-yl)-N-(pyridin-4-ylmethyl)benzamide
• IUPAC传统名: 3-(5-methyl-1,2,4-oxadiazol-3-yl)-N-(pyridin-4-ylmethyl)-N-(sec-butyl)benzamide
• 别名: N-(sec-butyl)-3-(5-methyl-1,2,4-oxadiazol-3-yl)-N-(pyridin-4-ylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2408946
• LogD (pH = 7.4): 3.3497558
• Log P: 3.351387
• 摩尔折射率: 111.5448 cm^3
• 极化性: 38.206837 Å^3
• 极化表面积: 72.12 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: 5
• 质子供体: 0
• Log P: 2.46
• LOG S: -2.55
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 6