3-{[(cyclopropylmethyl)(2-methoxyethyl)amino]methyl}-6-methyl-1,2-dihydroquinolin-2-one

• ChemBase ID: 599926
• Molecular Formular: C18H24N2O2
• Molecular Mass: 300.39536
• Monoisotopic Mass: 300.18377802
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)C)CN(CC1CC1)CCOC
• Canonical SMILES: COCCN(Cc1cc2cc(C)ccc2[nH]c1=O)CC1CC1
• InChI: InChI=1S/C18H24N2O2/c1-13-3-6-17-15(9-13)10-16(18(21)19-17)12-20(7-8-22-2)11-14-4-5-14/h3,6,9-10,14H,4-5,7-8,11-12H2,1-2H3,(H,19,21)
• InChIKey: DTQSDAGOAAAVMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(cyclopropylmethyl)(2-methoxyethyl)amino]methyl}-6-methyl-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-{[(cyclopropylmethyl)(2-methoxyethyl)amino]methyl}-6-methyl-1H-quinolin-2-one
• Synonyms: 3-{[(cyclopropylmethyl)(2-methoxyethyl)amino]methyl}-6-methylquinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.8709545
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.49240157
• LogD (pH = 7.4): 1.135465
• Log P: 2.6676915
• Molar Refractivity: 91.1645 cm^3
• Polarizability: 34.138714 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.07
• LOG S: -3.16
• Polar Surface Area: 45.33 Å^2
• Rotatable Bonds: 7