4-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-(thiolan-3-yl)butanamide

• ChemBase ID: 559155
• Molecular Formular: C14H24N6O2S
• Molecular Mass: 340.44436
• Monoisotopic Mass: 340.16814504
• SMILES: c1(n(nnn1)CCCC(=O)NC1CCSC1)CN1CCOCC1
• Canonical SMILES: O=C(NC1CSCC1)CCCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C14H24N6O2S/c21-14(15-12-3-9-23-11-12)2-1-4-20-13(16-17-18-20)10-19-5-7-22-8-6-19/h12H,1-11H2,(H,15,21)
• InChIKey: NFJGSRKAKQEZLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-(thiolan-3-yl)butanamide
• IUPAC Traditional name: 4-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-(thiolan-3-yl)butanamide
• Synonyms: 4-[5-(morpholin-4-ylmethyl)-1H-tetrazol-1-yl]-N-(tetrahydro-3-thienyl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.200052
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.8423003
• LogD (pH = 7.4): -0.79468393
• Log P: -0.7940418
• Molar Refractivity: 102.4784 cm^3
• Polarizability: 34.431698 Å^3
• Polar Surface Area: 85.17 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: -1.0
• LOG S: -2.14
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 7