3-[2-(cyclohexylmethyl)morpholine-4-carbonyl]-1,2-dihydroquinolin-2-one

• ChemBase ID: 681110
• Molecular Formular: C21H26N2O3
• Molecular Mass: 354.44274
• Monoisotopic Mass: 354.1943427
• SMILES: c1(C(=O)N2CC(OCC2)CC2CCCCC2)c(=O)[nH]c2c(c1)cccc2
• Canonical SMILES: O=C(c1cc2ccccc2[nH]c1=O)N1CCOC(C1)CC1CCCCC1
• InChI: InChI=1S/C21H26N2O3/c24-20-18(13-16-8-4-5-9-19(16)22-20)21(25)23-10-11-26-17(14-23)12-15-6-2-1-3-7-15/h4-5,8-9,13,15,17H,1-3,6-7,10-12,14H2,(H,22,24)
• InChIKey: XSLOQGDBNJSBLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(cyclohexylmethyl)morpholine-4-carbonyl]-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-[2-(cyclohexylmethyl)morpholine-4-carbonyl]-1H-quinolin-2-one
• Synonyms: 3-{[2-(cyclohexylmethyl)-4-morpholinyl]carbonyl}-2(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.77186
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1469595
• LogD (pH = 7.4): 3.146958
• Log P: 3.1469598
• Molar Refractivity: 102.1368 cm^3
• Polarizability: 38.692448 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.9
• LOG S: -4.26
• Polar Surface Area: 62.4 Å^2
• Rotatable Bonds: 3