1-(azepan-1-yl)-3-{3-[(tert-butylamino)methyl]phenoxy}propan-2-ol

• ChemBase ID: 615773
• Molecular Formular: C20H34N2O2
• Molecular Mass: 334.49616
• Monoisotopic Mass: 334.26202834
• SMILES: N1(CC(COc2cc(CNC(C)(C)C)ccc2)O)CCCCCC1
• Canonical SMILES: OC(CN1CCCCCC1)COc1cccc(c1)CNC(C)(C)C
• InChI: InChI=1S/C20H34N2O2/c1-20(2,3)21-14-17-9-8-10-19(13-17)24-16-18(23)15-22-11-6-4-5-7-12-22/h8-10,13,18,21,23H,4-7,11-12,14-16H2,1-3H3
• InChIKey: ZEAPUPBRTXQROS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(azepan-1-yl)-3-{3-[(tert-butylamino)methyl]phenoxy}propan-2-ol
• IUPAC Traditional name: 1-(azepan-1-yl)-3-{3-[(tert-butylamino)methyl]phenoxy}propan-2-ol
• Synonyms: 1-(1-azepanyl)-3-{3-[(tert-butylamino)methyl]phenoxy}-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079262
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.4113305
• LogD (pH = 7.4): -1.0944458
• Log P: 3.1111274
• Molar Refractivity: 100.2994 cm^3
• Polarizability: 39.7441 Å^3
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.7
• LOG S: -2.59
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 8