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

• ChemBase ID: 774475
• Molecular Formular: C24H29N3O2S
• Molecular Mass: 423.57096
• Monoisotopic Mass: 423.19804818
• SMILES: N1(Cc2c(CC1)cccc2)CC(COc1cc(CNCCc2ncsc2)ccc1)O
• Canonical SMILES: OC(CN1CCc2c(C1)cccc2)COc1cccc(c1)CNCCc1cscn1
• InChI: InChI=1S/C24H29N3O2S/c28-23(15-27-11-9-20-5-1-2-6-21(20)14-27)16-29-24-7-3-4-19(12-24)13-25-10-8-22-17-30-18-26-22/h1-7,12,17-18,23,25,28H,8-11,13-16H2
• InChIKey: WYSLUGMSWRJTEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.0784235
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.4954922
• LogD (pH = 7.4): 0.5607977
• Log P: 3.2283452
• Molar Refractivity: 121.6712 cm^3
• Polarizability: 47.316456 Å^3
• Polar Surface Area: 57.62 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.01
• LOG S: -3.75
• Polar Surface Area: 57.62 Å^2
• Rotatable Bonds: 10