N-methyl-5-{1-[2-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)acetyl]pyrrolidin-2-yl}thiophene-2-carboxamide

• ChemBase ID: 633947
• Molecular Formular: C19H19N3O4S
• Molecular Mass: 385.43686
• Monoisotopic Mass: 385.1096271
• SMILES: n1(c(=O)oc2c1cccc2)CC(=O)N1C(c2sc(C(=O)NC)cc2)CCC1
• Canonical SMILES: CNC(=O)c1ccc(s1)C1CCCN1C(=O)Cn1c(=O)oc2c1cccc2
• InChI: InChI=1S/C19H19N3O4S/c1-20-18(24)16-9-8-15(27-16)13-6-4-10-21(13)17(23)11-22-12-5-2-3-7-14(12)26-19(22)25/h2-3,5,7-9,13H,4,6,10-11H2,1H3,(H,20,24)
• InChIKey: DVDZPWAONWBMOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-5-{1-[2-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)acetyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• IUPAC Traditional name: N-methyl-5-{1-[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• Synonyms: N-methyl-5-{1-[(2-oxo-1,3-benzoxazol-3(2H)-yl)acetyl]-2-pyrrolidinyl}-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.820151
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6237603
• LogD (pH = 7.4): 1.6237602
• Log P: 1.6237603
• Molar Refractivity: 99.5532 cm^3
• Polarizability: 37.862278 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.22
• LOG S: -3.05
• Polar Surface Area: 84.55 Å^2
• Rotatable Bonds: 4