1-[3-({[2-(propan-2-yloxy)ethyl]amino}methyl)phenoxy]-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-ol

• ChemBase ID: 642201
• Molecular Formular: C24H34N2O3
• Molecular Mass: 398.53836
• Monoisotopic Mass: 398.25694296
• SMILES: N1(Cc2c(CC1)cccc2)CC(COc1cc(CNCCOC(C)C)ccc1)O
• Canonical SMILES: OC(CN1CCc2c(C1)cccc2)COc1cccc(c1)CNCCOC(C)C
• InChI: InChI=1S/C24H34N2O3/c1-19(2)28-13-11-25-15-20-6-5-9-24(14-20)29-18-23(27)17-26-12-10-21-7-3-4-8-22(21)16-26/h3-9,14,19,23,25,27H,10-13,15-18H2,1-2H3
• InChIKey: JJFGTRHDMPMKDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-({[2-(propan-2-yloxy)ethyl]amino}methyl)phenoxy]-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-ol
• IUPAC Traditional name: 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-{[(2-isopropoxyethyl)amino]methyl}phenoxy)propan-2-ol
• Synonyms: 1-(3,4-dihydro-2(1H)-isoquinolinyl)-3-(3-{[(2-isopropoxyethyl)amino]methyl}phenoxy)-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078421
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.3731465
• LogD (pH = 7.4): 0.8867044
• Log P: 3.2530022
• Molar Refractivity: 117.8839 cm^3
• Polarizability: 46.262264 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: 3.44
• LOG S: -3.35
• Polar Surface Area: 53.96 Å^2
• Rotatable Bonds: 10