N-[(4-fluorophenyl)methyl]-3-(2-hydroxyphenyl)-N-(oxolan-2-ylmethyl)propanamide

• ChemBase ID: 522681
• Molecular Formular: C21H24FNO3
• Molecular Mass: 357.4185632
• Monoisotopic Mass: 357.17402185
• SMILES: N(C(=O)CCc1c(O)cccc1)(Cc1ccc(F)cc1)CC1OCCC1
• Canonical SMILES: Fc1ccc(cc1)CN(C(=O)CCc1ccccc1O)CC1CCCO1
• InChI: InChI=1S/C21H24FNO3/c22-18-10-7-16(8-11-18)14-23(15-19-5-3-13-26-19)21(25)12-9-17-4-1-2-6-20(17)24/h1-2,4,6-8,10-11,19,24H,3,5,9,12-15H2
• InChIKey: HHZJIBXEOJERQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-fluorophenyl)methyl]-3-(2-hydroxyphenyl)-N-(oxolan-2-ylmethyl)propanamide
• IUPAC Traditional name: N-[(4-fluorophenyl)methyl]-3-(2-hydroxyphenyl)-N-(oxolan-2-ylmethyl)propanamide
• Synonyms: N-(4-fluorobenzyl)-3-(2-hydroxyphenyl)-N-(tetrahydrofuran-2-ylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.365889
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6781123
• LogD (pH = 7.4): 3.6735263
• Log P: 3.6781712
• Molar Refractivity: 98.6468 cm^3
• Polarizability: 37.928097 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.4
• LOG S: -4.13
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 7