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

• ChemBase ID: 446954
• Molecular Formular: C25H36N2O3
• Molecular Mass: 412.56494
• Monoisotopic Mass: 412.27259302
• SMILES: N1(Cc2c(CC1)cccc2)CC(COc1cc(CNCCCOC(C)C)ccc1)O
• Canonical SMILES: OC(CN1CCc2c(C1)cccc2)COc1cccc(c1)CNCCCOC(C)C
• InChI: InChI=1S/C25H36N2O3/c1-20(2)29-14-6-12-26-16-21-7-5-10-25(15-21)30-19-24(28)18-27-13-11-22-8-3-4-9-23(22)17-27/h3-5,7-10,15,20,24,26,28H,6,11-14,16-19H2,1-2H3
• InChIKey: KBWDXOHXPZGYIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-({[3-(propan-2-yloxy)propyl]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-{[(3-isopropoxypropyl)amino]methyl}phenoxy)propan-2-ol
• Synonyms: 1-(3,4-dihydro-2(1H)-isoquinolinyl)-3-(3-{[(3-isopropoxypropyl)amino]methyl}phenoxy)-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.07843
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.4659483
• LogD (pH = 7.4): 0.357709
• Log P: 3.3129618
• Molar Refractivity: 122.7493 cm^3
• Polarizability: 48.106888 Å^3
• Polar Surface Area: 53.96 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.75
• LOG S: -3.78
• Polar Surface Area: 53.96 Å^2
• Rotatable Bonds: 11