N-(2,3-dihydro-1-benzofuran-3-yl)-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide

• ChemBase ID: 671963
• Molecular Formular: C16H20N6O2
• Molecular Mass: 328.369
• Monoisotopic Mass: 328.16477391
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)NC1c2c(OC1)cccc2
• Canonical SMILES: O=C(NC1COc2c1cccc2)Cn1nnnc1CN1CCCC1
• InChI: InChI=1S/C16H20N6O2/c23-16(17-13-11-24-14-6-2-1-5-12(13)14)10-22-15(18-19-20-22)9-21-7-3-4-8-21/h1-2,5-6,13H,3-4,7-11H2,(H,17,23)
• InChIKey: VYVXGAQYOBEXAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1-benzofuran-3-yl)-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide
• IUPAC Traditional name: N-(2,3-dihydro-1-benzofuran-3-yl)-2-[5-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]acetamide
• Synonyms: N-(2,3-dihydro-1-benzofuran-3-yl)-2-[5-(pyrrolidin-1-ylmethyl)-1H-tetrazol-1-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.448879
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.7732475
• LogD (pH = 7.4): 0.08672069
• Log P: 0.12283313
• Molar Refractivity: 100.5258 cm^3
• Polarizability: 33.54878 Å^3
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.41
• LOG S: -2.8
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 5