1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]ethan-1-one

• ChemBase ID: 858797
• Molecular Formular: C19H24N8O2
• Molecular Mass: 396.44626
• Monoisotopic Mass: 396.20222205
• SMILES: c1(nc2c(o1)cccc2)N1CCN(C(=O)Cn2c(nnn2)CN2CCCC2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1nc2c(o1)cccc2)Cn1nnnc1CN1CCCC1
• InChI: InChI=1S/C19H24N8O2/c28-18(14-27-17(21-22-23-27)13-24-7-3-4-8-24)25-9-11-26(12-10-25)19-20-15-5-1-2-6-16(15)29-19/h1-2,5-6H,3-4,7-14H2
• InChIKey: CPGINWNEWHGGHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]ethan-1-one
• IUPAC Traditional name: 1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-2-[5-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]ethanone
• Synonyms: 2-(4-{[5-(1-pyrrolidinylmethyl)-1H-tetrazol-1-yl]acetyl}-1-piperazinyl)-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -0.23550354
• LogD (pH = 7.4): 0.6244663
• Log P: 0.6605746
• Molar Refractivity: 119.3325 cm^3
• Polarizability: 41.177963 Å^3
• Polar Surface Area: 96.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 0.3
• LOG S: -1.24
• Polar Surface Area: 96.42 Å^2
• Rotatable Bonds: 5