2-methyl-1-[2-(4-methylpentyl)morpholin-4-yl]propan-1-one

• ChemBase ID: 713022
• Molecular Formular: C14H27NO2
• Molecular Mass: 241.36968
• Monoisotopic Mass: 241.20417911
• SMILES: N1(C(=O)C(C)C)CC(OCC1)CCCC(C)C
• Canonical SMILES: CC(CCCC1OCCN(C1)C(=O)C(C)C)C
• InChI: InChI=1S/C14H27NO2/c1-11(2)6-5-7-13-10-15(8-9-17-13)14(16)12(3)4/h11-13H,5-10H2,1-4H3
• InChIKey: HBDARNUVIBVIGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1-[2-(4-methylpentyl)morpholin-4-yl]propan-1-one
• IUPAC Traditional name: 2-methyl-1-[2-(4-methylpentyl)morpholin-4-yl]propan-1-one
• Synonyms: 4-isobutyryl-2-(4-methylpentyl)morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0019078
• LogD (pH = 7.4): 3.001908
• Log P: 3.001908
• Molar Refractivity: 69.8296 cm^3
• Polarizability: 27.68496 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.06
• LOG S: -2.37
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3