N-(butan-2-yl)-3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(pyridin-4-ylmethyl)propanamide

• ChemBase编号: 489360
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: n1c(noc1CCC(=O)N(Cc1ccncc1)C(CC)C)c1cc(ccc1)C
• Canonical SMILES: CCC(N(C(=O)CCc1onc(n1)c1cccc(c1)C)Cc1ccncc1)C
• InChI: InChI=1S/C22H26N4O2/c1-4-17(3)26(15-18-10-12-23-13-11-18)21(27)9-8-20-24-22(25-28-20)19-7-5-6-16(2)14-19/h5-7,10-14,17H,4,8-9,15H2,1-3H3
• InChIKey: UCECSZMPCCAFJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9663494
• LogD (pH = 7.4): 4.0752134
• Log P: 4.0768447
• 摩尔折射率: 120.2231 cm^3
• 极化性: 42.110096 Å^3
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.65
• LOG S: -2.92
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 8