2-[4-({[(1R,2S)-2-(methoxymethyl)cyclopentyl]carbamoyl}amino)phenyl]-N-methylacetamide

• ChemBase ID: 686175
• Molecular Formular: C17H25N3O3
• Molecular Mass: 319.3987
• Monoisotopic Mass: 319.18959168
• SMILES: C(=O)(N[C@H]1[C@@H](COC)CCC1)Nc1ccc(CC(=O)NC)cc1
• Canonical SMILES: COC[C@H]1CCC[C@H]1NC(=O)Nc1ccc(cc1)CC(=O)NC
• InChI: InChI=1S/C17H25N3O3/c1-18-16(21)10-12-6-8-14(9-7-12)19-17(22)20-15-5-3-4-13(15)11-23-2/h6-9,13,15H,3-5,10-11H2,1-2H3,(H,18,21)(H2,19,20,22)/t13-,15-/m1/s1
• InChIKey: PVDMTSPNUBYJFE-UKRRQHHQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-({[(1R,2S)-2-(methoxymethyl)cyclopentyl]carbamoyl}amino)phenyl]-N-methylacetamide
• IUPAC Traditional name: 2-[4-({[(1R,2S)-2-(methoxymethyl)cyclopentyl]carbamoyl}amino)phenyl]-N-methylacetamide
• Synonyms: 2-{4-[({[(1R*,2S*)-2-(methoxymethyl)cyclopentyl]amino}carbonyl)amino]phenyl}-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.541989
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.1232477
• LogD (pH = 7.4): 1.1232475
• Log P: 1.1232477
• Molar Refractivity: 89.9868 cm^3
• Polarizability: 34.09904 Å^3
• Polar Surface Area: 79.46 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: 0.35
• LOG S: -3.14
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 6