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

• ChemBase ID: 492928
• Molecular Formular: C22H33N7O2
• Molecular Mass: 427.54312
• Monoisotopic Mass: 427.26957333
• SMILES: n1(c(nnn1)CN1CCOCC1)CC(=O)NCC(N1CCCCCC1)c1ccccc1
• Canonical SMILES: O=C(Cn1nnnc1CN1CCOCC1)NCC(c1ccccc1)N1CCCCCC1
• InChI: InChI=1S/C22H33N7O2/c30-22(18-29-21(24-25-26-29)17-27-12-14-31-15-13-27)23-16-20(19-8-4-3-5-9-19)28-10-6-1-2-7-11-28/h3-5,8-9,20H,1-2,6-7,10-18H2,(H,23,30)
• InChIKey: NLVAGBWOMWOBDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(azepan-1-yl)-2-phenylethyl]-2-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide
• IUPAC Traditional name: N-[2-(azepan-1-yl)-2-phenylethyl]-2-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]acetamide
• Synonyms: N-[2-(1-azepanyl)-2-phenylethyl]-2-[5-(4-morpholinylmethyl)-1H-tetrazol-1-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.245771
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.0017724
• LogD (pH = 7.4): -0.33639088
• Log P: 1.1413107
• Molar Refractivity: 132.3272 cm^3
• Polarizability: 46.112087 Å^3
• Polar Surface Area: 88.41 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 2.16
• LOG S: -0.65
• Polar Surface Area: 88.41 Å^2
• Rotatable Bonds: 8