3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-5,6,7-trimethoxy-1,2-dihydroquinolin-2-one

• ChemBase ID: 526940
• Molecular Formular: C19H26N2O5
• Molecular Mass: 362.42014
• Monoisotopic Mass: 362.18417194
• SMILES: c1(cc2c([nH]c1=O)cc(c(c2OC)OC)OC)CN1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: COc1c(OC)c(OC)cc2c1cc(CN1C[C@H](C)O[C@@H](C1)C)c(=O)[nH]2
• InChI: InChI=1S/C19H26N2O5/c1-11-8-21(9-12(2)26-11)10-13-6-14-15(20-19(13)22)7-16(23-3)18(25-5)17(14)24-4/h6-7,11-12H,8-10H2,1-5H3,(H,20,22)/t11-,12+
• InChIKey: WHUVLHMBKJTOHP-TXEJJXNPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-5,6,7-trimethoxy-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-5,6,7-trimethoxy-1H-quinolin-2-one
• Synonyms: 3-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-5,6,7-trimethoxyquinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.36673
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.32383746
• LogD (pH = 7.4): 1.4807888
• Log P: 1.562304
• Molar Refractivity: 100.4395 cm^3
• Polarizability: 38.11249 Å^3
• Polar Surface Area: 69.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.48
• LOG S: -3.96
• Polar Surface Area: 73.02 Å^2
• Rotatable Bonds: 5