2-[3-({[(2-fluorophenyl)methyl](2-methoxyethyl)carbamoyl}amino)phenyl]-N-methylacetamide

• ChemBase ID: 407069
• Molecular Formular: C20H24FN3O3
• Molecular Mass: 373.4212632
• Monoisotopic Mass: 373.18016986
• SMILES: C(=O)(N(Cc1c(F)cccc1)CCOC)Nc1cc(CC(=O)NC)ccc1
• Canonical SMILES: COCCN(C(=O)Nc1cccc(c1)CC(=O)NC)Cc1ccccc1F
• InChI: InChI=1S/C20H24FN3O3/c1-22-19(25)13-15-6-5-8-17(12-15)23-20(26)24(10-11-27-2)14-16-7-3-4-9-18(16)21/h3-9,12H,10-11,13-14H2,1-2H3,(H,22,25)(H,23,26)
• InChIKey: UVFKBVJBSFYOIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-({[(2-fluorophenyl)methyl](2-methoxyethyl)carbamoyl}amino)phenyl]-N-methylacetamide
• IUPAC Traditional name: 2-[3-({[(2-fluorophenyl)methyl](2-methoxyethyl)carbamoyl}amino)phenyl]-N-methylacetamide
• Synonyms: 2-[3-({[(2-fluorobenzyl)(2-methoxyethyl)amino]carbonyl}amino)phenyl]-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.304915
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.199444
• LogD (pH = 7.4): 2.1994436
• Log P: 2.199444
• Molar Refractivity: 103.2901 cm^3
• Polarizability: 38.563904 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.13
• LOG S: -2.89
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 8