1-[4-({[2-(cyclohex-1-en-1-yl)ethyl]amino}methyl)-2-methoxyphenoxy]-3-(morpholin-4-yl)propan-2-ol

• ChemBase ID: 495077
• Molecular Formular: C23H36N2O4
• Molecular Mass: 404.54294
• Monoisotopic Mass: 404.26750764
• SMILES: N1(CC(COc2c(cc(cc2)CNCCC2=CCCCC2)OC)O)CCOCC1
• Canonical SMILES: COc1cc(CNCCC2=CCCCC2)ccc1OCC(CN1CCOCC1)O
• InChI: InChI=1S/C23H36N2O4/c1-27-23-15-20(16-24-10-9-19-5-3-2-4-6-19)7-8-22(23)29-18-21(26)17-25-11-13-28-14-12-25/h5,7-8,15,21,24,26H,2-4,6,9-14,16-18H2,1H3
• InChIKey: NYSPXXWVSHVDDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-({[2-(cyclohex-1-en-1-yl)ethyl]amino}methyl)-2-methoxyphenoxy]-3-(morpholin-4-yl)propan-2-ol
• IUPAC Traditional name: 1-[4-({[2-(cyclohex-1-en-1-yl)ethyl]amino}methyl)-2-methoxyphenoxy]-3-(morpholin-4-yl)propan-2-ol
• Synonyms: 1-[4-({[2-(1-cyclohexen-1-yl)ethyl]amino}methyl)-2-methoxyphenoxy]-3-(4-morpholinyl)-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078635
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.7864462
• LogD (pH = 7.4): 0.22688301
• Log P: 2.46138
• Molar Refractivity: 116.5615 cm^3
• Polarizability: 45.6502 Å^3
• Polar Surface Area: 63.19 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.13
• LOG S: -2.52
• Polar Surface Area: 63.19 Å^2
• Rotatable Bonds: 10