2-methyl-4-[3-(3-propylmorpholine-4-carbonyl)phenyl]butan-2-ol

• ChemBase ID: 780175
• Molecular Formular: C19H29NO3
• Molecular Mass: 319.43846
• Monoisotopic Mass: 319.21474379
• SMILES: C(=O)(N1C(COCC1)CCC)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: CCCC1COCCN1C(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C19H29NO3/c1-4-6-17-14-23-12-11-20(17)18(21)16-8-5-7-15(13-16)9-10-19(2,3)22/h5,7-8,13,17,22H,4,6,9-12,14H2,1-3H3
• InChIKey: MODFUWAFUJTGCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-[3-(3-propylmorpholine-4-carbonyl)phenyl]butan-2-ol
• IUPAC Traditional name: 2-methyl-4-[3-(3-propylmorpholine-4-carbonyl)phenyl]butan-2-ol
• Synonyms: 2-methyl-4-{3-[(3-propyl-4-morpholinyl)carbonyl]phenyl}-2-butanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.385123
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0994356
• LogD (pH = 7.4): 3.0994356
• Log P: 3.0994356
• Molar Refractivity: 92.777 cm^3
• Polarizability: 35.761505 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.8
• LOG S: -3.07
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 6