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

• ChemBase ID: 609189
• Molecular Formular: C25H31N3O2S
• Molecular Mass: 437.59754
• Monoisotopic Mass: 437.21369825
• SMILES: n1c(csc1C)CN(Cc1cc(OCC(CN2Cc3c(CC2)cccc3)O)ccc1)C
• Canonical SMILES: OC(CN1CCc2c(C1)cccc2)COc1cccc(c1)CN(Cc1csc(n1)C)C
• InChI: InChI=1S/C25H31N3O2S/c1-19-26-23(18-31-19)15-27(2)13-20-6-5-9-25(12-20)30-17-24(29)16-28-11-10-21-7-3-4-8-22(21)14-28/h3-9,12,18,24,29H,10-11,13-17H2,1-2H3
• InChIKey: FGZFLVJMGXEIHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078417
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.28250903
• LogD (pH = 7.4): 2.600854
• Log P: 3.497445
• Molar Refractivity: 126.7072 cm^3
• Polarizability: 49.15929 Å^3
• Polar Surface Area: 48.83 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.64
• LOG S: -3.58
• Polar Surface Area: 48.83 Å^2
• Rotatable Bonds: 9