3-{[3-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]sulfonyl}-N-(prop-2-en-1-yl)benzamide

• ChemBase编号: 579879
• 分子式: C17H20N4O4S
• 平均质量: 376.4301
• 单一同位素质量: 376.12052614
• SMILES: S(=O)(=O)(N1CC(c2ncon2)CCC1)c1cc(C(=O)NCC=C)ccc1
• Canonical SMILES: C=CCNC(=O)c1cccc(c1)S(=O)(=O)N1CCCC(C1)c1nocn1
• InChI: InChI=1S/C17H20N4O4S/c1-2-8-18-17(22)13-5-3-7-15(10-13)26(23,24)21-9-4-6-14(11-21)16-19-12-25-20-16/h2-3,5,7,10,12,14H,1,4,6,8-9,11H2,(H,18,22)
• InChIKey: FMTQHALYHWFRPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]sulfonyl}-N-(prop-2-en-1-yl)benzamide
• IUPAC传统名: 3-[3-(1,2,4-oxadiazol-3-yl)piperidin-1-ylsulfonyl]-N-(prop-2-en-1-yl)benzamide
• 别名: N-allyl-3-{[3-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]sulfonyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.018091
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5254173
• LogD (pH = 7.4): 1.5254173
• Log P: 1.5254174
• 摩尔折射率: 98.0298 cm^3
• 极化性: 36.990437 Å^3
• 极化表面积: 105.4 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: 1
• Log P: 1.23
• LOG S: -3.0
• 极化表面积: 105.4 Å^2
• 可自由旋转的化学键: 5