(5-{[(butan-2-yl)[(2-chlorophenyl)methyl]amino]methyl}furan-2-yl)methanol

• ChemBase ID: 530190
• Molecular Formular: C17H22ClNO2
• Molecular Mass: 307.81508
• Monoisotopic Mass: 307.13390663
• SMILES: N(Cc1c(Cl)cccc1)(Cc1oc(cc1)CO)C(CC)C
• Canonical SMILES: CCC(N(Cc1ccccc1Cl)Cc1ccc(o1)CO)C
• InChI: InChI=1S/C17H22ClNO2/c1-3-13(2)19(10-14-6-4-5-7-17(14)18)11-15-8-9-16(12-20)21-15/h4-9,13,20H,3,10-12H2,1-2H3
• InChIKey: PVKSQDJZBKWPCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-{[(butan-2-yl)[(2-chlorophenyl)methyl]amino]methyl}furan-2-yl)methanol
• IUPAC Traditional name: [5-({[(2-chlorophenyl)methyl](sec-butyl)amino}methyl)furan-2-yl]methanol
• Synonyms: (5-{[sec-butyl(2-chlorobenzyl)amino]methyl}-2-furyl)methanol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 3
• H Donor: 1
• Log P: 3.96
• LOG S: -3.82
• Polar Surface Area: 36.61 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 13.726001
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5298121
• LogD (pH = 7.4): 3.2467222
• Log P: 3.7519639
• Molar Refractivity: 86.7938 cm^3
• Polarizability: 33.67634 Å^3
• Polar Surface Area: 36.61 Å^2
• Rotatable Bonds: 7