2-[5-(azepan-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-(2-hydroxy-2-phenylethyl)-N-methylacetamide

• ChemBase ID: 757719
• Molecular Formular: C19H28N6O2
• Molecular Mass: 372.46462
• Monoisotopic Mass: 372.22737417
• SMILES: n1(c(nnn1)CN1CCCCCC1)CC(=O)N(CC(c1ccccc1)O)C
• Canonical SMILES: O=C(N(CC(c1ccccc1)O)C)Cn1nnnc1CN1CCCCCC1
• InChI: InChI=1S/C19H28N6O2/c1-23(13-17(26)16-9-5-4-6-10-16)19(27)15-25-18(20-21-22-25)14-24-11-7-2-3-8-12-24/h4-6,9-10,17,26H,2-3,7-8,11-15H2,1H3
• InChIKey: VSEPGIJJHRWDMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.093093
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.3386126
• LogD (pH = 7.4): 0.797702
• Log P: 0.8747407
• Molar Refractivity: 116.4226 cm^3
• Polarizability: 39.71942 Å^3
• Polar Surface Area: 87.38 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.9
• LOG S: -1.99
• Polar Surface Area: 87.38 Å^2
• Rotatable Bonds: 7