methyl 2-{2-[5-(azepan-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamido}-4-(methylsulfanyl)butanoate

• ChemBase ID: 536374
• Molecular Formular: C16H28N6O3S
• Molecular Mass: 384.49692
• Monoisotopic Mass: 384.19435979
• SMILES: n1(c(nnn1)CN1CCCCCC1)CC(=O)NC(C(=O)OC)CCSC
• Canonical SMILES: CSCCC(C(=O)OC)NC(=O)Cn1nnnc1CN1CCCCCC1
• InChI: InChI=1S/C16H28N6O3S/c1-25-16(24)13(7-10-26-2)17-15(23)12-22-14(18-19-20-22)11-21-8-5-3-4-6-9-21/h13H,3-12H2,1-2H3,(H,17,23)
• InChIKey: FSWDIEJINVDIOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{2-[5-(azepan-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamido}-4-(methylsulfanyl)butanoate
• IUPAC Traditional name: methyl 2-{2-[5-(azepan-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]acetamido}-4-(methylsulfanyl)butanoate
• Synonyms: methyl N-{[5-(1-azepanylmethyl)-1H-tetrazol-1-yl]acetyl}methioninate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.088512
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.81236285
• LogD (pH = 7.4): 0.32394806
• Log P: 0.40099648
• Molar Refractivity: 113.3871 cm^3
• Polarizability: 38.92605 Å^3
• Polar Surface Area: 102.24 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 1.07
• LOG S: -1.61
• Polar Surface Area: 102.24 Å^2
• Rotatable Bonds: 8