2-({[(3-chlorophenyl)methyl]amino}methyl)-4-(6-methoxypyridin-2-yl)phenol

• ChemBase ID: 560636
• Molecular Formular: C20H19ClN2O2
• Molecular Mass: 354.83006
• Monoisotopic Mass: 354.11350554
• SMILES: n1c(c2cc(c(cc2)O)CNCc2cc(Cl)ccc2)cccc1OC
• Canonical SMILES: COc1cccc(n1)c1ccc(c(c1)CNCc1cccc(c1)Cl)O
• InChI: InChI=1S/C20H19ClN2O2/c1-25-20-7-3-6-18(23-20)15-8-9-19(24)16(11-15)13-22-12-14-4-2-5-17(21)10-14/h2-11,22,24H,12-13H2,1H3
• InChIKey: IDRLGNMNDMHTHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(3-chlorophenyl)methyl]amino}methyl)-4-(6-methoxypyridin-2-yl)phenol
• IUPAC Traditional name: 2-({[(3-chlorophenyl)methyl]amino}methyl)-4-(6-methoxypyridin-2-yl)phenol
• Synonyms: 2-{[(3-chlorobenzyl)amino]methyl}-4-(6-methoxy-2-pyridinyl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.8699493
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8125693
• LogD (pH = 7.4): 3.2332845
• Log P: 3.734619
• Molar Refractivity: 100.0883 cm^3
• Polarizability: 40.176823 Å^3
• Polar Surface Area: 54.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.92
• LOG S: -4.53
• Polar Surface Area: 54.38 Å^2
• Rotatable Bonds: 5