5-methoxy-2-[2-(3-phenylpropyl)morpholine-4-carbonyl]phenol

• ChemBase ID: 643230
• Molecular Formular: C21H25NO4
• Molecular Mass: 355.4275
• Monoisotopic Mass: 355.17835829
• SMILES: C(=O)(c1c(cc(cc1)OC)O)N1CC(OCC1)CCCc1ccccc1
• Canonical SMILES: COc1ccc(c(c1)O)C(=O)N1CCOC(C1)CCCc1ccccc1
• InChI: InChI=1S/C21H25NO4/c1-25-17-10-11-19(20(23)14-17)21(24)22-12-13-26-18(15-22)9-5-8-16-6-3-2-4-7-16/h2-4,6-7,10-11,14,18,23H,5,8-9,12-13,15H2,1H3
• InChIKey: TVJGCORGVZOWPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-2-[2-(3-phenylpropyl)morpholine-4-carbonyl]phenol
• IUPAC Traditional name: 5-methoxy-2-[2-(3-phenylpropyl)morpholine-4-carbonyl]phenol
• Synonyms: 5-methoxy-2-{[2-(3-phenylpropyl)-4-morpholinyl]carbonyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.0867605
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.2024255
• LogD (pH = 7.4): 4.122982
• Log P: 4.20354
• Molar Refractivity: 100.6882 cm^3
• Polarizability: 38.656498 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.54
• LOG S: -4.24
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 6