3-{[cyclopropyl(pyridin-3-ylmethyl)amino]methyl}-6-methoxy-1,2-dihydroquinolin-2-one

• ChemBase ID: 325730
• Molecular Formular: C20H21N3O2
• Molecular Mass: 335.39964
• Monoisotopic Mass: 335.16337693
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)OC)CN(C1CC1)Cc1cnccc1
• Canonical SMILES: COc1ccc2c(c1)cc(c(=O)[nH]2)CN(C1CC1)Cc1cccnc1
• InChI: InChI=1S/C20H21N3O2/c1-25-18-6-7-19-15(10-18)9-16(20(24)22-19)13-23(17-4-5-17)12-14-3-2-8-21-11-14/h2-3,6-11,17H,4-5,12-13H2,1H3,(H,22,24)
• InChIKey: QRGXFIJBYMZEPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[cyclopropyl(pyridin-3-ylmethyl)amino]methyl}-6-methoxy-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-{[cyclopropyl(pyridin-3-ylmethyl)amino]methyl}-6-methoxy-1H-quinolin-2-one
• Synonyms: 3-{[cyclopropyl(pyridin-3-ylmethyl)amino]methyl}-6-methoxyquinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.072464
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.024167674
• LogD (pH = 7.4): 1.702637
• Log P: 2.235362
• Molar Refractivity: 99.2679 cm^3
• Polarizability: 37.366474 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.36
• LOG S: -2.36
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 6