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

• ChemBase编号: 750345
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: n1c(noc1CCC(=O)N(Cc1cscc1)CC(C)C)c1cnccc1
• Canonical SMILES: CC(CN(C(=O)CCc1onc(n1)c1cccnc1)Cc1cscc1)C
• InChI: InChI=1S/C19H22N4O2S/c1-14(2)11-23(12-15-7-9-26-13-15)18(24)6-5-17-21-19(22-25-17)16-4-3-8-20-10-16/h3-4,7-10,13-14H,5-6,11-12H2,1-2H3
• InChIKey: JAEXIRMDTGMOKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methylpropyl)-3-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]-N-(thiophen-3-ylmethyl)propanamide
• IUPAC传统名: N-(2-methylpropyl)-3-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]-N-(thiophen-3-ylmethyl)propanamide
• 别名: N-isobutyl-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-N-(3-thienylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2791584
• LogD (pH = 7.4): 3.2848713
• Log P: 3.2849448
• 摩尔折射率: 112.3405 cm^3
• 极化性: 39.015205 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: 2.21
• LOG S: -3.79
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 8