7-methyl-3-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1,2-dihydroquinolin-2-one

• ChemBase ID: 602666
• Molecular Formular: C20H20N2O
• Molecular Mass: 304.3856
• Monoisotopic Mass: 304.15756327
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)C)CN1Cc2c(CC1)cccc2
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(=O)c(c2)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H20N2O/c1-14-6-7-16-11-18(20(23)21-19(16)10-14)13-22-9-8-15-4-2-3-5-17(15)12-22/h2-7,10-11H,8-9,12-13H2,1H3,(H,21,23)
• InChIKey: IMOFLYVRNJENNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-3-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-7-methyl-1H-quinolin-2-one
• Synonyms: 3-(3,4-dihydroisoquinolin-2(1H)-ylmethyl)-7-methylquinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.559387
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.495344
• LogD (pH = 7.4): 3.2069838
• Log P: 3.6984513
• Molar Refractivity: 96.1012 cm^3
• Polarizability: 35.623257 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.03
• LOG S: -4.86
• Polar Surface Area: 36.1 Å^2
• Rotatable Bonds: 2