3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)-N-{[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}propanamide

• ChemBase编号: 515221
• 分子式: C17H18N4O3S
• 平均质量: 358.41482
• 单一同位素质量: 358.10996146
• SMILES: n1c(noc1CNC(=O)CCn1c(=O)cccc1C)Cc1sccc1
• Canonical SMILES: O=C(CCn1c(C)cccc1=O)NCc1onc(n1)Cc1cccs1
• InChI: InChI=1S/C17H18N4O3S/c1-12-4-2-6-17(23)21(12)8-7-15(22)18-11-16-19-14(20-24-16)10-13-5-3-9-25-13/h2-6,9H,7-8,10-11H2,1H3,(H,18,22)
• InChIKey: JENVBWONKJQQMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)-N-{[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}propanamide
• IUPAC传统名: 3-(2-methyl-6-oxopyridin-1-yl)-N-{[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}propanamide
• 别名: 3-(6-methyl-2-oxopyridin-1(2H)-yl)-N-{[3-(2-thienylmethyl)-1,2,4-oxadiazol-5-yl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 12.552959
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6988949
• LogD (pH = 7.4): 1.6988921
• Log P: 1.6988949
• 摩尔折射率: 97.0559 cm^3
• 极化性: 35.151592 Å^3
• 极化表面积: 88.33 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: 5
• 质子供体: 1
• Log P: 0.59
• LOG S: -2.32
• 极化表面积: 90.02 Å^2
• 可自由旋转的化学键: 7