{4-[(2-chloro-5-methoxy-4-propoxyphenyl)methyl]morpholin-3-yl}methanol

• ChemBase ID: 577401
• Molecular Formular: C16H24ClNO4
• Molecular Mass: 329.81906
• Monoisotopic Mass: 329.13938593
• SMILES: N1(Cc2c(cc(c(c2)OC)OCCC)Cl)C(COCC1)CO
• Canonical SMILES: CCCOc1cc(Cl)c(cc1OC)CN1CCOCC1CO
• InChI: InChI=1S/C16H24ClNO4/c1-3-5-22-16-8-14(17)12(7-15(16)20-2)9-18-4-6-21-11-13(18)10-19/h7-8,13,19H,3-6,9-11H2,1-2H3
• InChIKey: ZTIBWZFZJDUCRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(2-chloro-5-methoxy-4-propoxyphenyl)methyl]morpholin-3-yl}methanol
• IUPAC Traditional name: {4-[(2-chloro-5-methoxy-4-propoxyphenyl)methyl]morpholin-3-yl}methanol
• Synonyms: [4-(2-chloro-5-methoxy-4-propoxybenzyl)morpholin-3-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.038293
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0585845
• LogD (pH = 7.4): 2.23113
• Log P: 2.2338398
• Molar Refractivity: 86.6415 cm^3
• Polarizability: 34.1019 Å^3
• Polar Surface Area: 51.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.0
• LOG S: -3.16
• Polar Surface Area: 51.16 Å^2
• Rotatable Bonds: 7