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

• ChemBase ID: 473487
• Molecular Formular: C19H22N2O
• Molecular Mass: 294.39078
• Monoisotopic Mass: 294.17321333
• SMILES: C(=O)(Nc1cc(c2c3c(CNCC3)ccc2)ccc1)C(C)C
• Canonical SMILES: O=C(C(C)C)Nc1cccc(c1)c1cccc2c1CCNC2
• InChI: InChI=1S/C19H22N2O/c1-13(2)19(22)21-16-7-3-5-14(11-16)17-8-4-6-15-12-20-10-9-18(15)17/h3-8,11,13,20H,9-10,12H2,1-2H3,(H,21,22)
• InChIKey: BZPPSDPMODMVCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-[3-(1,2,3,4-tetrahydroisoquinolin-5-yl)phenyl]propanamide
• IUPAC Traditional name: 2-methyl-N-[3-(1,2,3,4-tetrahydroisoquinolin-5-yl)phenyl]propanamide
• Synonyms: 2-methyl-N-[3-(1,2,3,4-tetrahydroisoquinolin-5-yl)phenyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.914358
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.53743744
• LogD (pH = 7.4): 1.6836843
• Log P: 3.699941
• Molar Refractivity: 91.8162 cm^3
• Polarizability: 36.1587 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.91
• LOG S: -3.83
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 3