N-methyl-5-(oxolan-2-yl)-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}thiophene-2-carboxamide

• ChemBase编号: 455648
• 分子式: C18H18N4O3S
• 平均质量: 370.42552
• 单一同位素质量: 370.10996146
• SMILES: n1c(noc1CN(C(=O)c1sc(cc1)C1OCCC1)C)c1cnccc1
• Canonical SMILES: CN(C(=O)c1ccc(s1)C1CCCO1)Cc1onc(n1)c1cccnc1
• InChI: InChI=1S/C18H18N4O3S/c1-22(11-16-20-17(21-25-16)12-4-2-8-19-10-12)18(23)15-7-6-14(26-15)13-5-3-9-24-13/h2,4,6-8,10,13H,3,5,9,11H2,1H3
• InChIKey: UGIUBKQFUIJDBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-(oxolan-2-yl)-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}thiophene-2-carboxamide
• IUPAC传统名: N-methyl-5-(oxolan-2-yl)-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}thiophene-2-carboxamide
• 别名: N-methyl-N-{[3-(3-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}-5-(tetrahydro-2-furanyl)-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3830318
• LogD (pH = 7.4): 2.3887343
• Log P: 2.3888075
• 摩尔折射率: 108.192 cm^3
• 极化性: 36.987083 Å^3
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.84
• LOG S: -3.47
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 5