1-[cyclohexyl(methyl)amino]-3-[2-(1,2-oxazinan-2-ylmethyl)phenoxy]propan-2-ol

• ChemBase ID: 623197
• Molecular Formular: C21H34N2O3
• Molecular Mass: 362.50626
• Monoisotopic Mass: 362.25694296
• SMILES: N1(Cc2c(OCC(CN(C3CCCCC3)C)O)cccc2)OCCCC1
• Canonical SMILES: OC(CN(C1CCCCC1)C)COc1ccccc1CN1CCCCO1
• InChI: InChI=1S/C21H34N2O3/c1-22(19-10-3-2-4-11-19)16-20(24)17-25-21-12-6-5-9-18(21)15-23-13-7-8-14-26-23/h5-6,9,12,19-20,24H,2-4,7-8,10-11,13-17H2,1H3
• InChIKey: UPJDGVJOPKYBJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[cyclohexyl(methyl)amino]-3-[2-(1,2-oxazinan-2-ylmethyl)phenoxy]propan-2-ol
• IUPAC Traditional name: 1-[cyclohexyl(methyl)amino]-3-[2-(1,2-oxazinan-2-ylmethyl)phenoxy]propan-2-ol
• Synonyms: 1-[cyclohexyl(methyl)amino]-3-[2-(1,2-oxazinan-2-ylmethyl)phenoxy]-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079589
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.4687368
• LogD (pH = 7.4): 0.62881935
• Log P: 2.963414
• Molar Refractivity: 104.5529 cm^3
• Polarizability: 41.53274 Å^3
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.27
• LOG S: -1.8
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 8