5-[1-(5-methyl-1,3-oxazole-4-carbonyl)pyrrolidin-2-yl]-N-(pyridin-2-yl)thiophene-2-carboxamide

• ChemBase编号: 509816
• 分子式: C19H18N4O3S
• 平均质量: 382.43622
• 单一同位素质量: 382.10996146
• SMILES: c1(C(=O)N2C(c3sc(C(=O)Nc4ncccc4)cc3)CCC2)ncoc1C
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1C(=O)c1ncoc1C)Nc1ccccn1
• InChI: InChI=1S/C19H18N4O3S/c1-12-17(21-11-26-12)19(25)23-10-4-5-13(23)14-7-8-15(27-14)18(24)22-16-6-2-3-9-20-16/h2-3,6-9,11,13H,4-5,10H2,1H3,(H,20,22,24)
• InChIKey: QHPAJLKYHJKHPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(5-methyl-1,3-oxazole-4-carbonyl)pyrrolidin-2-yl]-N-(pyridin-2-yl)thiophene-2-carboxamide
• IUPAC传统名: 5-[1-(5-methyl-1,3-oxazole-4-carbonyl)pyrrolidin-2-yl]-N-(pyridin-2-yl)thiophene-2-carboxamide
• 别名: 5-{1-[(5-methyl-1,3-oxazol-4-yl)carbonyl]-2-pyrrolidinyl}-N-2-pyridinyl-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 11.000212
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5019476
• LogD (pH = 7.4): 2.502458
• Log P: 2.5025697
• 摩尔折射率: 102.6048 cm^3
• 极化性: 37.614132 Å^3
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.58
• LOG S: -3.33
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 4