2-[5-(azepan-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-[(1-phenylcyclopentyl)methyl]acetamide

• ChemBase ID: 833784
• Molecular Formular: C22H32N6O
• Molecular Mass: 396.52908
• Monoisotopic Mass: 396.26375967
• SMILES: n1(c(nnn1)CN1CCCCCC1)CC(=O)NCC1(c2ccccc2)CCCC1
• Canonical SMILES: O=C(Cn1nnnc1CN1CCCCCC1)NCC1(CCCC1)c1ccccc1
• InChI: InChI=1S/C22H32N6O/c29-21(23-18-22(12-6-7-13-22)19-10-4-3-5-11-19)17-28-20(24-25-26-28)16-27-14-8-1-2-9-15-27/h3-5,10-11H,1-2,6-9,12-18H2,(H,23,29)
• InChIKey: ZOWKQVGAYYHZGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(azepan-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-[(1-phenylcyclopentyl)methyl]acetamide
• IUPAC Traditional name: 2-[5-(azepan-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-[(1-phenylcyclopentyl)methyl]acetamide
• Synonyms: 2-[5-(1-azepanylmethyl)-1H-tetrazol-1-yl]-N-[(1-phenylcyclopentyl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.372781
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5250863
• LogD (pH = 7.4): 2.6614063
• Log P: 2.738446
• Molar Refractivity: 126.5879 cm^3
• Polarizability: 43.884148 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.75
• LOG S: -3.1
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 7