N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide

• ChemBase ID: 514913
• Molecular Formular: C19H25N3OS
• Molecular Mass: 343.4863
• Monoisotopic Mass: 343.17183344
• SMILES: N1(C(CN(C(=O)CCc2c(ncs2)C)C)Cc2c(C1)cccc2)C
• Canonical SMILES: CN1Cc2ccccc2CC1CN(C(=O)CCc1scnc1C)C
• InChI: InChI=1S/C19H25N3OS/c1-14-18(24-13-20-14)8-9-19(23)22(3)12-17-10-15-6-4-5-7-16(15)11-21(17)2/h4-7,13,17H,8-12H2,1-3H3
• InChIKey: RRFXKZRYGCJQEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• IUPAC Traditional name: N-methyl-3-(4-methyl-1,3-thiazol-5-yl)-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]propanamide
• Synonyms: N-methyl-N-[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)methyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.12831584
• LogD (pH = 7.4): 1.8715863
• Log P: 2.4613478
• Molar Refractivity: 98.9317 cm^3
• Polarizability: 38.026207 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.06
• LOG S: -3.46
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 5