N-[2-(azepan-1-yl)-2-phenylethyl]-2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)acetamide

• ChemBase ID: 509504
• Molecular Formular: C22H35N7O
• Molecular Mass: 413.5596
• Monoisotopic Mass: 413.29030878
• SMILES: n1(c(nnn1)CN(C(C)C)C)CC(=O)NCC(N1CCCCCC1)c1ccccc1
• Canonical SMILES: O=C(Cn1nnnc1CN(C(C)C)C)NCC(c1ccccc1)N1CCCCCC1
• InChI: InChI=1S/C22H35N7O/c1-18(2)27(3)16-21-24-25-26-29(21)17-22(30)23-15-20(19-11-7-6-8-12-19)28-13-9-4-5-10-14-28/h6-8,11-12,18,20H,4-5,9-10,13-17H2,1-3H3,(H,23,30)
• InChIKey: MQYLUOWARDUUTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(azepan-1-yl)-2-phenylethyl]-2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)acetamide
• IUPAC Traditional name: N-[2-(azepan-1-yl)-2-phenylethyl]-2-(5-{[isopropyl(methyl)amino]methyl}-1,2,3,4-tetrazol-1-yl)acetamide
• Synonyms: N-[2-(1-azepanyl)-2-phenylethyl]-2-(5-{[isopropyl(methyl)amino]methyl}-1H-tetrazol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.402618
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.0499396
• LogD (pH = 7.4): 0.6023283
• Log P: 2.1331942
• Molar Refractivity: 132.4201 cm^3
• Polarizability: 46.137638 Å^3
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.08
• LOG S: -1.36
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 8