N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-{[(2E)-3-phenylprop-2-en-1-yl]sulfanyl}pyridine-3-carboxamide

• ChemBase编号: 434146
• 分子式: C20H20N4O2S
• 平均质量: 380.4634
• 单一同位素质量: 380.1306969
• SMILES: n1c(onc1C)C(NC(=O)c1c(nccc1)SC/C=C/c1ccccc1)C
• Canonical SMILES: Cc1noc(n1)C(NC(=O)c1cccnc1SC/C=C/c1ccccc1)C
• InChI: InChI=1S/C20H20N4O2S/c1-14(19-23-15(2)24-26-19)22-18(25)17-11-6-12-21-20(17)27-13-7-10-16-8-4-3-5-9-16/h3-12,14H,13H2,1-2H3,(H,22,25)/b10-7+
• InChIKey: OFLCFFPHLVYDQU-JXMROGBWSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-{[(2E)-3-phenylprop-2-en-1-yl]sulfanyl}pyridine-3-carboxamide
• IUPAC传统名: N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-{[(2E)-3-phenylprop-2-en-1-yl]sulfanyl}pyridine-3-carboxamide
• 别名: N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-{[(2E)-3-phenylprop-2-en-1-yl]thio}nicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.104134
• LogD (pH = 7.4): 4.10436
• Log P: 4.104364
• 摩尔折射率: 109.603 cm^3
• 极化性: 40.42942 Å^3
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.108573

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.82
• LOG S: -4.38
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 7