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

• ChemBase ID: 395184
• Molecular Formular: C21H34N2O3
• Molecular Mass: 362.50626
• Monoisotopic Mass: 362.25694296
• SMILES: N(CC(COc1c(cc(cc1)CNCC=C)OC)O)(C1CCCCC1)C
• Canonical SMILES: C=CCNCc1ccc(c(c1)OC)OCC(CN(C1CCCCC1)C)O
• InChI: InChI=1S/C21H34N2O3/c1-4-12-22-14-17-10-11-20(21(13-17)25-3)26-16-19(24)15-23(2)18-8-6-5-7-9-18/h4,10-11,13,18-19,22,24H,1,5-9,12,14-16H2,2-3H3
• InChIKey: WYMRBIBPXAHLLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[cyclohexyl(methyl)amino]-3-(2-methoxy-4-{[(prop-2-en-1-yl)amino]methyl}phenoxy)propan-2-ol
• IUPAC Traditional name: 1-[cyclohexyl(methyl)amino]-3-{2-methoxy-4-[(prop-2-en-1-ylamino)methyl]phenoxy}propan-2-ol
• Synonyms: 1-{4-[(allylamino)methyl]-2-methoxyphenoxy}-3-[cyclohexyl(methyl)amino]-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079431
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.2851896
• LogD (pH = 7.4): -0.6498115
• Log P: 3.135082
• Molar Refractivity: 106.3909 cm^3
• Polarizability: 42.010025 Å^3
• Polar Surface Area: 53.96 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.25
• LOG S: -2.42
• Polar Surface Area: 53.96 Å^2
• Rotatable Bonds: 10