methyl 2-[(3-methylpyridin-4-yl)methyl]-1-oxo-1,2-dihydroisoquinoline-7-carboxylate

• ChemBase ID: 786588
• Molecular Formular: C18H16N2O3
• Molecular Mass: 308.33124
• Monoisotopic Mass: 308.11609238
• SMILES: n1(c(=O)c2cc(C(=O)OC)ccc2cc1)Cc1c(cncc1)C
• Canonical SMILES: COC(=O)c1ccc2c(c1)c(=O)n(cc2)Cc1ccncc1C
• InChI: InChI=1S/C18H16N2O3/c1-12-10-19-7-5-15(12)11-20-8-6-13-3-4-14(18(22)23-2)9-16(13)17(20)21/h3-10H,11H2,1-2H3
• InChIKey: VYQHGQQKMQEHOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(3-methylpyridin-4-yl)methyl]-1-oxo-1,2-dihydroisoquinoline-7-carboxylate
• IUPAC Traditional name: methyl 2-[(3-methylpyridin-4-yl)methyl]-1-oxoisoquinoline-7-carboxylate
• Synonyms: methyl 2-[(3-methylpyridin-4-yl)methyl]-1-oxo-1,2-dihydroisoquinoline-7-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2962337
• LogD (pH = 7.4): 2.5662549
• Log P: 2.5716047
• Molar Refractivity: 87.8547 cm^3
• Polarizability: 32.66473 Å^3
• Polar Surface Area: 59.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.56
• LOG S: -2.33
• Polar Surface Area: 61.19 Å^2
• Rotatable Bonds: 4