2-fluoro-N-(oxolan-2-ylmethyl)-N-({3-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)benzamide

• ChemBase ID: 613045
• Molecular Formular: C25H26FNO3S
• Molecular Mass: 439.5422432
• Monoisotopic Mass: 439.16174292
• SMILES: C(=O)(c1c(F)cccc1)N(Cc1cc(OCCc2cscc2)ccc1)CC1OCCC1
• Canonical SMILES: Fc1ccccc1C(=O)N(Cc1cccc(c1)OCCc1ccsc1)CC1CCCO1
• InChI: InChI=1S/C25H26FNO3S/c26-24-9-2-1-8-23(24)25(28)27(17-22-7-4-12-29-22)16-20-5-3-6-21(15-20)30-13-10-19-11-14-31-18-19/h1-3,5-6,8-9,11,14-15,18,22H,4,7,10,12-13,16-17H2
• InChIKey: CDEMXRJGKGPCCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-N-(oxolan-2-ylmethyl)-N-({3-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)benzamide
• IUPAC Traditional name: 2-fluoro-N-(oxolan-2-ylmethyl)-N-({3-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)benzamide
• Synonyms: 2-fluoro-N-(tetrahydro-2-furanylmethyl)-N-{3-[2-(3-thienyl)ethoxy]benzyl}benzamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 9
• H Acceptors: 3
• H Donor: 0
• Log P: 5.4
• LOG S: -6.19
• Polar Surface Area: 38.77 Å^2

JChem

• Lipinski's Rule of Five: false
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.1929073
• LogD (pH = 7.4): 5.1929073
• Log P: 5.1929073
• Molar Refractivity: 120.9501 cm^3
• Polarizability: 45.953857 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 9