1-(1-benzofuran-2-ylmethyl)-N-[3-(1H-1,2,3,4-tetrazol-1-yl)phenyl]pyrrolidine-2-carboxamide

• ChemBase ID: 579711
• Molecular Formular: C21H20N6O2
• Molecular Mass: 388.4225
• Monoisotopic Mass: 388.16477391
• SMILES: n1(nnnc1)c1cc(NC(=O)C2N(Cc3oc4c(c3)cccc4)CCC2)ccc1
• Canonical SMILES: O=C(C1CCCN1Cc1cc2c(o1)cccc2)Nc1cccc(c1)n1cnnn1
• InChI: InChI=1S/C21H20N6O2/c28-21(23-16-6-3-7-17(12-16)27-14-22-24-25-27)19-8-4-10-26(19)13-18-11-15-5-1-2-9-20(15)29-18/h1-3,5-7,9,11-12,14,19H,4,8,10,13H2,(H,23,28)
• InChIKey: CNOYVFVTGLWBOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-benzofuran-2-ylmethyl)-N-[3-(1H-1,2,3,4-tetrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: 1-(1-benzofuran-2-ylmethyl)-N-[3-(1,2,3,4-tetrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• Synonyms: 1-(1-benzofuran-2-ylmethyl)-N-[3-(1H-tetrazol-1-yl)phenyl]prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.14263
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.39931753
• LogD (pH = 7.4): 2.0987494
• Log P: 2.5612304
• Molar Refractivity: 111.9024 cm^3
• Polarizability: 42.669804 Å^3
• Polar Surface Area: 89.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.82
• LOG S: -3.71
• Polar Surface Area: 89.08 Å^2
• Rotatable Bonds: 5