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

• ChemBase ID: 337570
• Molecular Formular: C24H29N3O3
• Molecular Mass: 407.50536
• Monoisotopic Mass: 407.2208918
• SMILES: N1(Cc2c(CC1)cccc2)CC(COc1ccc(CN(Cc2nocc2)C)cc1)O
• Canonical SMILES: OC(CN1CCc2c(C1)cccc2)COc1ccc(cc1)CN(Cc1ccon1)C
• InChI: InChI=1S/C24H29N3O3/c1-26(16-22-11-13-30-25-22)14-19-6-8-24(9-7-19)29-18-23(28)17-27-12-10-20-4-2-3-5-21(20)15-27/h2-9,11,13,23,28H,10,12,14-18H2,1H3
• InChIKey: BPSLYWJFVIKIKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078418
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.73909175
• LogD (pH = 7.4): 2.172617
• Log P: 3.080133
• Molar Refractivity: 118.5001 cm^3
• Polarizability: 45.6063 Å^3
• Polar Surface Area: 61.97 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.78
• LOG S: -2.43
• Polar Surface Area: 61.97 Å^2
• Rotatable Bonds: 9