3-{[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]sulfonyl}-N-(prop-2-en-1-yl)benzamide

• ChemBase编号: 775049
• 分子式: C19H23N3O4S
• 平均质量: 389.46862
• 单一同位素质量: 389.14092723
• SMILES: S(=O)(=O)(N1C(c2noc(c2)C)CCCC1)c1cc(C(=O)NCC=C)ccc1
• Canonical SMILES: C=CCNC(=O)c1cccc(c1)S(=O)(=O)N1CCCCC1c1noc(c1)C
• InChI: InChI=1S/C19H23N3O4S/c1-3-10-20-19(23)15-7-6-8-16(13-15)27(24,25)22-11-5-4-9-18(22)17-12-14(2)26-21-17/h3,6-8,12-13,18H,1,4-5,9-11H2,2H3,(H,20,23)
• InChIKey: GXCNCHNEDYLRMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]sulfonyl}-N-(prop-2-en-1-yl)benzamide
• IUPAC传统名: 3-[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-ylsulfonyl]-N-(prop-2-en-1-yl)benzamide
• 别名: N-allyl-3-{[2-(5-methylisoxazol-3-yl)piperidin-1-yl]sulfonyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.016454
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2645679
• LogD (pH = 7.4): 2.264569
• Log P: 2.264569
• 摩尔折射率: 103.7165 cm^3
• 极化性: 39.58185 Å^3
• 极化表面积: 92.51 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: 5
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.89
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 5