5-{1-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]pyrrolidin-2-yl}thiophene-2-carboxamide

• ChemBase编号: 660098
• 分子式: C17H21N3O3S
• 平均质量: 347.43194
• 单一同位素质量: 347.13036255
• SMILES: c1(C(=O)N2C(c3sc(C(=O)N)cc3)CCC2)noc(c1)CC(C)C
• Canonical SMILES: CC(Cc1onc(c1)C(=O)N1CCCC1c1ccc(s1)C(=O)N)C
• InChI: InChI=1S/C17H21N3O3S/c1-10(2)8-11-9-12(19-23-11)17(22)20-7-3-4-13(20)14-5-6-15(24-14)16(18)21/h5-6,9-10,13H,3-4,7-8H2,1-2H3,(H2,18,21)
• InChIKey: MZXGNWQAYNJKDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• IUPAC传统名: 5-{1-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• 别名: 5-{1-[(5-isobutylisoxazol-3-yl)carbonyl]pyrrolidin-2-yl}thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.490461
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.561304
• LogD (pH = 7.4): 2.5613046
• Log P: 2.561304
• 摩尔折射率: 92.3993 cm^3
• 极化性: 34.267437 Å^3
• 极化表面积: 89.43 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: 2.2
• LOG S: -3.61
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 5