2-chloro-6-methoxy-4-{[(pyridin-3-ylmethyl)(thiophen-3-ylmethyl)amino]methyl}phenol

• ChemBase ID: 818265
• Molecular Formular: C19H19ClN2O2S
• Molecular Mass: 374.88436
• Monoisotopic Mass: 374.08557654
• SMILES: c1(c(cc(cc1OC)CN(Cc1cscc1)Cc1cnccc1)Cl)O
• Canonical SMILES: COc1cc(CN(Cc2cscc2)Cc2cccnc2)cc(c1O)Cl
• InChI: InChI=1S/C19H19ClN2O2S/c1-24-18-8-16(7-17(20)19(18)23)12-22(11-15-4-6-25-13-15)10-14-3-2-5-21-9-14/h2-9,13,23H,10-12H2,1H3
• InChIKey: BXRNICULPCHWNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-methoxy-4-{[(pyridin-3-ylmethyl)(thiophen-3-ylmethyl)amino]methyl}phenol
• IUPAC Traditional name: 2-chloro-6-methoxy-4-{[(pyridin-3-ylmethyl)(thiophen-3-ylmethyl)amino]methyl}phenol
• Synonyms: 2-chloro-6-methoxy-4-{[(pyridin-3-ylmethyl)(3-thienylmethyl)amino]methyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.503981
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.350073
• LogD (pH = 7.4): 3.81467
• Log P: 3.8784356
• Molar Refractivity: 102.0237 cm^3
• Polarizability: 39.325054 Å^3
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.35
• LOG S: -2.48
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 7