3-amino-1-[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]propan-1-one

• ChemBase ID: 395934
• Molecular Formular: C18H22N2O3
• Molecular Mass: 314.37888
• Monoisotopic Mass: 314.16304257
• SMILES: N1(C(=O)CCN)CC(c2cc3c(cc(cc3)OC)cc2)OCC1
• Canonical SMILES: NCCC(=O)N1CCOC(C1)c1ccc2c(c1)ccc(c2)OC
• InChI: InChI=1S/C18H22N2O3/c1-22-16-5-4-13-10-15(3-2-14(13)11-16)17-12-20(8-9-23-17)18(21)6-7-19/h2-5,10-11,17H,6-9,12,19H2,1H3
• InChIKey: JNCABKDQHDWOPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]propan-1-one
• IUPAC Traditional name: 3-amino-1-[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]propan-1-one
• Synonyms: 3-[2-(6-methoxy-2-naphthyl)morpholin-4-yl]-3-oxopropan-1-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8065594
• LogD (pH = 7.4): -0.5838216
• Log P: 1.127492
• Molar Refractivity: 88.5891 cm^3
• Polarizability: 35.93659 Å^3
• Polar Surface Area: 64.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.31
• LOG S: -3.46
• Polar Surface Area: 64.79 Å^2
• Rotatable Bonds: 4