N-{[1-(5-phenyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]methyl}thiophene-2-carboxamide

• ChemBase编号: 425425
• 分子式: C21H21N3O3S
• 平均质量: 395.47474
• 单一同位素质量: 395.13036255
• SMILES: c1(C(=O)N2CC(CNC(=O)c3sccc3)CCC2)c(onc1)c1ccccc1
• Canonical SMILES: O=C(c1cnoc1c1ccccc1)N1CCCC(C1)CNC(=O)c1cccs1
• InChI: InChI=1S/C21H21N3O3S/c25-20(18-9-5-11-28-18)22-12-15-6-4-10-24(14-15)21(26)17-13-23-27-19(17)16-7-2-1-3-8-16/h1-3,5,7-9,11,13,15H,4,6,10,12,14H2,(H,22,25)
• InChIKey: UPQYVGNUMUVYDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(5-phenyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]methyl}thiophene-2-carboxamide
• IUPAC传统名: N-{[1-(5-phenyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]methyl}thiophene-2-carboxamide
• 别名: N-({1-[(5-phenylisoxazol-4-yl)carbonyl]piperidin-3-yl}methyl)thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.156059
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5022476
• LogD (pH = 7.4): 2.5022478
• Log P: 2.5022478
• 摩尔折射率: 108.4907 cm^3
• 极化性: 41.532776 Å^3
• 极化表面积: 75.44 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: 4
• 质子供体: 1
• Log P: 1.11
• LOG S: -3.03
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 5