N-cyclopentyl-2-{[(2,3-difluoro-4-methoxyphenyl)methyl]amino}propanamide

• ChemBase ID: 604750
• Molecular Formular: C16H22F2N2O2
• Molecular Mass: 312.3548864
• Monoisotopic Mass: 312.16493439
• SMILES: c1(c(c(CNC(C(=O)NC2CCCC2)C)ccc1OC)F)F
• Canonical SMILES: COc1ccc(c(c1F)F)CNC(C(=O)NC1CCCC1)C
• InChI: InChI=1S/C16H22F2N2O2/c1-10(16(21)20-12-5-3-4-6-12)19-9-11-7-8-13(22-2)15(18)14(11)17/h7-8,10,12,19H,3-6,9H2,1-2H3,(H,20,21)
• InChIKey: WVHPWPZYEDBVLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-2-{[(2,3-difluoro-4-methoxyphenyl)methyl]amino}propanamide
• IUPAC Traditional name: N-cyclopentyl-2-{[(2,3-difluoro-4-methoxyphenyl)methyl]amino}propanamide
• Synonyms: N-cyclopentyl-2-[(2,3-difluoro-4-methoxybenzyl)amino]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.72896
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.657049
• LogD (pH = 7.4): 2.2099934
• Log P: 2.4775102
• Molar Refractivity: 79.9126 cm^3
• Polarizability: 30.810858 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.52
• LOG S: -3.63
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 6