5-[1-(2,1-benzoxazole-3-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide

• ChemBase ID: 386463
• Molecular Formular: C17H15N3O3S
• Molecular Mass: 341.3843
• Monoisotopic Mass: 341.08341236
• SMILES: c1(C(=O)N2C(c3sc(C(=O)N)cc3)CCC2)c2c(no1)cccc2
• Canonical SMILES: O=C(c1onc2c1cccc2)N1CCCC1c1ccc(s1)C(=O)N
• InChI: InChI=1S/C17H15N3O3S/c18-16(21)14-8-7-13(24-14)12-6-3-9-20(12)17(22)15-10-4-1-2-5-11(10)19-23-15/h1-2,4-5,7-8,12H,3,6,9H2,(H2,18,21)
• InChIKey: FNUFZYVGZRHAAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(2,1-benzoxazole-3-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• IUPAC Traditional name: 5-[1-(2,1-benzoxazole-3-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• Synonyms: 5-[1-(2,1-benzisoxazol-3-ylcarbonyl)-2-pyrrolidinyl]-2-thiophenecarboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 1
• Log P: 1.63
• LOG S: -3.08
• Polar Surface Area: 89.43 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 13.490459
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0171106
• LogD (pH = 7.4): 2.0171108
• Log P: 2.0171106
• Molar Refractivity: 89.9037 cm^3
• Polarizability: 34.44434 Å^3
• Polar Surface Area: 89.43 Å^2
• Rotatable Bonds: 3