3-{[2-(aminomethyl)morpholin-4-yl]methyl}-6,8-dimethyl-1,2-dihydroquinolin-2-one

• ChemBase ID: 378505
• Molecular Formular: C17H23N3O2
• Molecular Mass: 301.38342
• Monoisotopic Mass: 301.17902699
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2C)C)CN1CC(OCC1)CN
• Canonical SMILES: NCC1OCCN(C1)Cc1cc2cc(C)cc(c2[nH]c1=O)C
• InChI: InChI=1S/C17H23N3O2/c1-11-5-12(2)16-13(6-11)7-14(17(21)19-16)9-20-3-4-22-15(8-18)10-20/h5-7,15H,3-4,8-10,18H2,1-2H3,(H,19,21)
• InChIKey: SUVAGWXRAKUBAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(aminomethyl)morpholin-4-yl]methyl}-6,8-dimethyl-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-{[2-(aminomethyl)morpholin-4-yl]methyl}-6,8-dimethyl-1H-quinolin-2-one
• Synonyms: 3-{[2-(aminomethyl)morpholin-4-yl]methyl}-6,8-dimethylquinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.025814
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.0174096
• LogD (pH = 7.4): -0.5273699
• Log P: 1.4917938
• Molar Refractivity: 89.9147 cm^3
• Polarizability: 33.744747 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.39
• LOG S: -2.58
• Polar Surface Area: 71.35 Å^2
• Rotatable Bonds: 3