2-(2-methyl-1,3-thiazol-4-yl)-N-{3-[4-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)phenoxy]propyl}acetamide

• ChemBase ID: 573089
• Molecular Formular: C25H29N3O2S
• Molecular Mass: 435.58166
• Monoisotopic Mass: 435.19804818
• SMILES: n1c(CC(=O)NCCCOc2ccc(CN3Cc4c(CC3)cccc4)cc2)csc1C
• Canonical SMILES: O=C(Cc1csc(n1)C)NCCCOc1ccc(cc1)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C25H29N3O2S/c1-19-27-23(18-31-19)15-25(29)26-12-4-14-30-24-9-7-20(8-10-24)16-28-13-11-21-5-2-3-6-22(21)17-28/h2-3,5-10,18H,4,11-17H2,1H3,(H,26,29)
• InChIKey: BXGLENGJTSUPCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methyl-1,3-thiazol-4-yl)-N-{3-[4-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)phenoxy]propyl}acetamide
• IUPAC Traditional name: N-{3-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenoxy]propyl}-2-(2-methyl-1,3-thiazol-4-yl)acetamide
• Synonyms: N-{3-[4-(3,4-dihydro-2(1H)-isoquinolinylmethyl)phenoxy]propyl}-2-(2-methyl-1,3-thiazol-4-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.135861
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1346233
• LogD (pH = 7.4): 2.900353
• Log P: 3.6052032
• Molar Refractivity: 125.2441 cm^3
• Polarizability: 48.219166 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.55
• LOG S: -5.21
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 9