1-(azepan-1-yl)-3-(2-methoxy-4-{[methyl(prop-2-en-1-yl)amino]methyl}phenoxy)propan-2-ol

• ChemBase ID: 490982
• Molecular Formular: C21H34N2O3
• Molecular Mass: 362.50626
• Monoisotopic Mass: 362.25694296
• SMILES: N1(CC(COc2c(cc(CN(CC=C)C)cc2)OC)O)CCCCCC1
• Canonical SMILES: C=CCN(Cc1ccc(c(c1)OC)OCC(CN1CCCCCC1)O)C
• InChI: InChI=1S/C21H34N2O3/c1-4-11-22(2)15-18-9-10-20(21(14-18)25-3)26-17-19(24)16-23-12-7-5-6-8-13-23/h4,9-10,14,19,24H,1,5-8,11-13,15-17H2,2-3H3
• InChIKey: HMRKERYWQXIOMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(azepan-1-yl)-3-(2-methoxy-4-{[methyl(prop-2-en-1-yl)amino]methyl}phenoxy)propan-2-ol
• IUPAC Traditional name: 1-(azepan-1-yl)-3-(2-methoxy-4-{[methyl(prop-2-en-1-yl)amino]methyl}phenoxy)propan-2-ol
• Synonyms: 1-(4-{[allyl(methyl)amino]methyl}-2-methoxyphenoxy)-3-azepan-1-ylpropan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079024
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.9324071
• LogD (pH = 7.4): 0.34014508
• Log P: 3.0137942
• Molar Refractivity: 107.4144 cm^3
• Polarizability: 42.00999 Å^3
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.23
• LOG S: -4.45
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 10