N-tert-butyl-5-{1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-2-yl}thiophene-2-carboxamide

• ChemBase编号: 821288
• 分子式: C19H25N3O3S
• 平均质量: 375.4851
• 单一同位素质量: 375.16166268
• SMILES: N1(C(=O)Cc2onc(c2)C)C(c2sc(C(=O)NC(C)(C)C)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1ccc(s1)C(=O)NC(C)(C)C)Cc1onc(c1)C
• InChI: InChI=1S/C19H25N3O3S/c1-12-10-13(25-21-12)11-17(23)22-9-5-6-14(22)15-7-8-16(26-15)18(24)20-19(2,3)4/h7-8,10,14H,5-6,9,11H2,1-4H3,(H,20,24)
• InChIKey: RUWWWNNFPLIOPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-tert-butyl-5-{1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• IUPAC传统名: N-tert-butyl-5-{1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• 别名: N-(tert-butyl)-5-{1-[(3-methyl-5-isoxazolyl)acetyl]-2-pyrrolidinyl}-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.189479
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0309498
• LogD (pH = 7.4): 2.0309546
• Log P: 2.0309548
• 摩尔折射率: 101.1707 cm^3
• 极化性: 38.121384 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: 2.99
• LOG S: -4.49
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 5