2-[5-(azepan-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one

• ChemBase ID: 381037
• Molecular Formular: C19H26N6O
• Molecular Mass: 354.44934
• Monoisotopic Mass: 354.21680948
• SMILES: n1(c(nnn1)CN1CCCCCC1)CC(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)Cn1nnnc1CN1CCCCCC1
• InChI: InChI=1S/C19H26N6O/c26-19(24-12-9-16-7-3-4-8-17(16)13-24)15-25-18(20-21-22-25)14-23-10-5-1-2-6-11-23/h3-4,7-8H,1-2,5-6,9-15H2
• InChIKey: ZHGULTDSDNGDOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(azepan-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one
• IUPAC Traditional name: 2-[5-(azepan-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
• Synonyms: 2-{[5-(1-azepanylmethyl)-1H-tetrazol-1-yl]acetyl}-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.33161113
• LogD (pH = 7.4): 1.4679255
• Log P: 1.5449642
• Molar Refractivity: 113.7697 cm^3
• Polarizability: 38.3597 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.11
• LOG S: -1.64
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 4