N-(3-{[butyl(furan-2-ylmethyl)carbamoyl]amino}-4-fluorophenyl)propanamide

• ChemBase ID: 364559
• Molecular Formular: C19H24FN3O3
• Molecular Mass: 361.4105632
• Monoisotopic Mass: 361.18016986
• SMILES: C(=O)(Nc1cc(NC(=O)CC)ccc1F)N(Cc1occc1)CCCC
• Canonical SMILES: CCCCN(C(=O)Nc1cc(ccc1F)NC(=O)CC)Cc1ccco1
• InChI: InChI=1S/C19H24FN3O3/c1-3-5-10-23(13-15-7-6-11-26-15)19(25)22-17-12-14(8-9-16(17)20)21-18(24)4-2/h6-9,11-12H,3-5,10,13H2,1-2H3,(H,21,24)(H,22,25)
• InChIKey: MVEYPUQNUZFMIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-{[butyl(furan-2-ylmethyl)carbamoyl]amino}-4-fluorophenyl)propanamide
• IUPAC Traditional name: N-(3-{[butyl(furan-2-ylmethyl)carbamoyl]amino}-4-fluorophenyl)propanamide
• Synonyms: N-[3-({[butyl(2-furylmethyl)amino]carbonyl}amino)-4-fluorophenyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.283962
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.514329
• LogD (pH = 7.4): 3.5142758
• Log P: 3.5143297
• Molar Refractivity: 99.9745 cm^3
• Polarizability: 36.59585 Å^3
• Polar Surface Area: 74.58 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: 3.73
• LOG S: -5.02
• Polar Surface Area: 74.58 Å^2
• Rotatable Bonds: 8