3-{[ethyl(oxan-4-ylmethyl)amino]methyl}-7-methoxy-1,2-dihydroquinolin-2-one

• ChemBase ID: 696634
• Molecular Formular: C19H26N2O3
• Molecular Mass: 330.42134
• Monoisotopic Mass: 330.1943427
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)OC)CN(CC1CCOCC1)CC
• Canonical SMILES: CCN(Cc1cc2ccc(cc2[nH]c1=O)OC)CC1CCOCC1
• InChI: InChI=1S/C19H26N2O3/c1-3-21(12-14-6-8-24-9-7-14)13-16-10-15-4-5-17(23-2)11-18(15)20-19(16)22/h4-5,10-11,14H,3,6-9,12-13H2,1-2H3,(H,20,22)
• InChIKey: UEAXEPXZGXCKGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[ethyl(oxan-4-ylmethyl)amino]methyl}-7-methoxy-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-{[ethyl(oxan-4-ylmethyl)amino]methyl}-7-methoxy-1H-quinolin-2-one
• Synonyms: 3-{[ethyl(tetrahydro-2H-pyran-4-ylmethyl)amino]methyl}-7-methoxyquinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.197649
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.380099
• LogD (pH = 7.4): -0.23135793
• Log P: 2.0415916
• Molar Refractivity: 97.6431 cm^3
• Polarizability: 36.730194 Å^3
• Polar Surface Area: 50.8 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: 2.73
• LOG S: -3.94
• Polar Surface Area: 54.56 Å^2
• Rotatable Bonds: 6