2-(azepan-1-ylmethyl)-4-(7-chloroquinolin-4-yl)phenol

• ChemBase ID: 498744
• Molecular Formular: C22H23ClN2O
• Molecular Mass: 366.88382
• Monoisotopic Mass: 366.14989105
• SMILES: c1(cc(c2c3c(cc(cc3)Cl)ncc2)ccc1O)CN1CCCCCC1
• Canonical SMILES: Clc1ccc2c(c1)nccc2c1ccc(c(c1)CN1CCCCCC1)O
• InChI: InChI=1S/C22H23ClN2O/c23-18-6-7-20-19(9-10-24-21(20)14-18)16-5-8-22(26)17(13-16)15-25-11-3-1-2-4-12-25/h5-10,13-14,26H,1-4,11-12,15H2
• InChIKey: UMJXIKWVRDDVDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(azepan-1-ylmethyl)-4-(7-chloroquinolin-4-yl)phenol
• IUPAC Traditional name: 2-(azepan-1-ylmethyl)-4-(7-chloroquinolin-4-yl)phenol
• Synonyms: 2-(1-azepanylmethyl)-4-(7-chloro-4-quinolinyl)phenol

CALCULATED PROPERTIES

JChem

• Polarizability: 44.131424 Å^3
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 7.7546277
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0465891
• LogD (pH = 7.4): 3.4354742
• Log P: 3.9148624
• Molar Refractivity: 107.1869 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 1
• Log P: 5.8
• LOG S: -4.94