1-(1-benzofuran-2-ylmethyl)-4-[2-(1H-1,2,3,4-tetrazol-5-yl)ethyl]-1,4-diazepan-6-ol

• ChemBase ID: 713958
• Molecular Formular: C17H22N6O2
• Molecular Mass: 342.39558
• Monoisotopic Mass: 342.18042397
• SMILES: n1n[nH]c(n1)CCN1CC(CN(Cc2oc3c(c2)cccc3)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)Cc1cc2c(o1)cccc2)CCc1nnn[nH]1
• InChI: InChI=1S/C17H22N6O2/c24-14-10-22(6-5-17-18-20-21-19-17)7-8-23(11-14)12-15-9-13-3-1-2-4-16(13)25-15/h1-4,9,14,24H,5-8,10-12H2,(H,18,19,20,21)
• InChIKey: UISUTAGNMIYPAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-benzofuran-2-ylmethyl)-4-[2-(1H-1,2,3,4-tetrazol-5-yl)ethyl]-1,4-diazepan-6-ol
• IUPAC Traditional name: 1-(1-benzofuran-2-ylmethyl)-4-[2-(1H-1,2,3,4-tetrazol-5-yl)ethyl]-1,4-diazepan-6-ol
• Synonyms: 1-(1-benzofuran-2-ylmethyl)-4-[2-(1H-tetrazol-5-yl)ethyl]-1,4-diazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.00006
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.6233397
• LogD (pH = 7.4): -1.4769931
• Log P: -1.496105
• Molar Refractivity: 96.2315 cm^3
• Polarizability: 36.957855 Å^3
• Polar Surface Area: 94.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.51
• LOG S: -1.12
• Polar Surface Area: 94.31 Å^2
• Rotatable Bonds: 5