1-(azepan-1-yl)-3-{3-[({2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}amino)methyl]phenoxy}propan-2-ol

• ChemBase ID: 506110
• Molecular Formular: C20H32N6O2S
• Molecular Mass: 420.57208
• Monoisotopic Mass: 420.23074529
• SMILES: c1(n(nnn1)C)SCCNCc1cc(OCC(CN2CCCCCC2)O)ccc1
• Canonical SMILES: OC(CN1CCCCCC1)COc1cccc(c1)CNCCSc1nnnn1C
• InChI: InChI=1S/C20H32N6O2S/c1-25-20(22-23-24-25)29-12-9-21-14-17-7-6-8-19(13-17)28-16-18(27)15-26-10-4-2-3-5-11-26/h6-8,13,18,21,27H,2-5,9-12,14-16H2,1H3
• InChIKey: HOZDVICNNKCUBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(azepan-1-yl)-3-{3-[({2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}amino)methyl]phenoxy}propan-2-ol
• IUPAC Traditional name: 1-(azepan-1-yl)-3-{3-[({2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}amino)methyl]phenoxy}propan-2-ol
• Synonyms: 1-(1-azepanyl)-3-{3-[({2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}amino)methyl]phenoxy}-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079243
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -4.0575666
• LogD (pH = 7.4): -1.1331819
• Log P: 2.2911363
• Molar Refractivity: 130.4948 cm^3
• Polarizability: 45.545612 Å^3
• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: 2.71
• LOG S: -3.19
• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 11