N-(5-methyl-1,2-oxazol-3-yl)-5-(pyrrolidin-2-yl)thiophene-2-carboxamide

• ChemBase编号: 627424
• 分子式: C13H15N3O2S
• 平均质量: 277.3421
• 单一同位素质量: 277.08849774
• SMILES: s1c(C(=O)Nc2noc(c2)C)ccc1C1NCCC1
• Canonical SMILES: Cc1onc(c1)NC(=O)c1ccc(s1)C1CCCN1
• InChI: InChI=1S/C13H15N3O2S/c1-8-7-12(16-18-8)15-13(17)11-5-4-10(19-11)9-3-2-6-14-9/h4-5,7,9,14H,2-3,6H2,1H3,(H,15,16,17)
• InChIKey: FMQUCUGZNRAOOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-methyl-1,2-oxazol-3-yl)-5-(pyrrolidin-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-(5-methyl-1,2-oxazol-3-yl)-5-(pyrrolidin-2-yl)thiophene-2-carboxamide
• 别名: N-(5-methyl-3-isoxazolyl)-5-(2-pyrrolidinyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 9.887244
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.8560518
• LogD (pH = 7.4): 0.3422236
• Log P: 1.6259841
• 摩尔折射率: 75.6299 cm^3
• 极化性: 27.574278 Å^3
• 极化表面积: 67.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.44
• LOG S: -2.45
• 极化表面积: 67.16 Å^2
• 可自由旋转的化学键: 3