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

• ChemBase ID: 424031
• Molecular Formular: C23H38N2O3
• Molecular Mass: 390.55942
• Monoisotopic Mass: 390.28824309
• SMILES: c1(c(OCC(CN(CC)CC)O)ccc(c1)CNCCC1=CCCCC1)OC
• Canonical SMILES: CCN(CC(COc1ccc(cc1OC)CNCCC1=CCCCC1)O)CC
• InChI: InChI=1S/C23H38N2O3/c1-4-25(5-2)17-21(26)18-28-22-12-11-20(15-23(22)27-3)16-24-14-13-19-9-7-6-8-10-19/h9,11-12,15,21,24,26H,4-8,10,13-14,16-18H2,1-3H3
• InChIKey: AUHBKHPJHRLAOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079096
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.1035342
• LogD (pH = 7.4): -0.6392843
• Log P: 3.3934963
• Molar Refractivity: 116.9842 cm^3
• Polarizability: 45.698257 Å^3
• Polar Surface Area: 53.96 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.2
• LOG S: -3.23
• Polar Surface Area: 53.96 Å^2
• Rotatable Bonds: 9