N-{2-fluoro-5-[({[3-(pyrrolidin-1-ylmethyl)phenyl]methyl}carbamoyl)amino]phenyl}acetamide

• ChemBase ID: 747575
• Molecular Formular: C21H25FN4O2
• Molecular Mass: 384.4472032
• Monoisotopic Mass: 384.19615428
• SMILES: C(=O)(Nc1cc(NC(=O)C)c(cc1)F)NCc1cc(CN2CCCC2)ccc1
• Canonical SMILES: O=C(Nc1ccc(c(c1)NC(=O)C)F)NCc1cccc(c1)CN1CCCC1
• InChI: InChI=1S/C21H25FN4O2/c1-15(27)24-20-12-18(7-8-19(20)22)25-21(28)23-13-16-5-4-6-17(11-16)14-26-9-2-3-10-26/h4-8,11-12H,2-3,9-10,13-14H2,1H3,(H,24,27)(H2,23,25,28)
• InChIKey: BQUPFEKZYZKLPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-fluoro-5-[({[3-(pyrrolidin-1-ylmethyl)phenyl]methyl}carbamoyl)amino]phenyl}acetamide
• IUPAC Traditional name: N-{2-fluoro-5-[({[3-(pyrrolidin-1-ylmethyl)phenyl]methyl}carbamoyl)amino]phenyl}acetamide
• Synonyms: N-{2-fluoro-5-[({[3-(pyrrolidin-1-ylmethyl)benzyl]amino}carbonyl)amino]phenyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.919984
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.7623029
• LogD (pH = 7.4): 0.68412983
• Log P: 2.5531664
• Molar Refractivity: 110.2701 cm^3
• Polarizability: 40.48034 Å^3
• Polar Surface Area: 73.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.49
• LOG S: -4.13
• Polar Surface Area: 73.47 Å^2
• Rotatable Bonds: 6