N-(2,4-difluorophenyl)-4-({ethyl[(3S,4R)-4-hydroxyoxolan-3-yl]amino}methyl)benzamide

• ChemBase ID: 330658
• Molecular Formular: C20H22F2N2O3
• Molecular Mass: 376.3970864
• Monoisotopic Mass: 376.15984901
• SMILES: C(=O)(Nc1c(cc(cc1)F)F)c1ccc(CN([C@@H]2[C@@H](O)COC2)CC)cc1
• Canonical SMILES: CCN([C@H]1COC[C@@H]1O)Cc1ccc(cc1)C(=O)Nc1ccc(cc1F)F
• InChI: InChI=1S/C20H22F2N2O3/c1-2-24(18-11-27-12-19(18)25)10-13-3-5-14(6-4-13)20(26)23-17-8-7-15(21)9-16(17)22/h3-9,18-19,25H,2,10-12H2,1H3,(H,23,26)/t18-,19-/m0/s1
• InChIKey: QEANFKLPPWEZPG-OALUTQOASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,4-difluorophenyl)-4-({ethyl[(3S,4R)-4-hydroxyoxolan-3-yl]amino}methyl)benzamide
• IUPAC Traditional name: N-(2,4-difluorophenyl)-4-({ethyl[(3S,4R)-4-hydroxyoxolan-3-yl]amino}methyl)benzamide
• Synonyms: N-(2,4-difluorophenyl)-4-({ethyl[(3S*,4R*)-4-hydroxytetrahydrofuran-3-yl]amino}methyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.158008
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.35590678
• LogD (pH = 7.4): 2.1238189
• Log P: 2.8596709
• Molar Refractivity: 100.0228 cm^3
• Polarizability: 37.31262 Å^3
• Polar Surface Area: 61.8 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: 2.74
• LOG S: -4.29
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 6