6-methyl-3-{[(prop-2-en-1-yl)(pyridin-3-ylmethyl)amino]methyl}-1,2-dihydroquinolin-2-one

• ChemBase ID: 694999
• Molecular Formular: C20H21N3O
• Molecular Mass: 319.40024
• Monoisotopic Mass: 319.16846231
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)C)CN(Cc1cnccc1)CC=C
• Canonical SMILES: C=CCN(Cc1cc2cc(C)ccc2[nH]c1=O)Cc1cccnc1
• InChI: InChI=1S/C20H21N3O/c1-3-9-23(13-16-5-4-8-21-12-16)14-18-11-17-10-15(2)6-7-19(17)22-20(18)24/h3-8,10-12H,1,9,13-14H2,2H3,(H,22,24)
• InChIKey: FALFNRAIRWKKHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-3-{[(prop-2-en-1-yl)(pyridin-3-ylmethyl)amino]methyl}-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 6-methyl-3-{[prop-2-en-1-yl(pyridin-3-ylmethyl)amino]methyl}-1H-quinolin-2-one
• Synonyms: 3-{[allyl(pyridin-3-ylmethyl)amino]methyl}-6-methylquinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.87075
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2656692
• LogD (pH = 7.4): 2.865239
• Log P: 3.1721401
• Molar Refractivity: 99.7974 cm^3
• Polarizability: 37.125973 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.5
• LOG S: -3.22
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 6