methyl 2-[4-({[(1-phenylcyclopentyl)methyl]carbamoyl}amino)phenoxy]acetate

• ChemBase ID: 730718
• Molecular Formular: C22H26N2O4
• Molecular Mass: 382.45284
• Monoisotopic Mass: 382.18925732
• SMILES: C(=O)(Nc1ccc(OCC(=O)OC)cc1)NCC1(c2ccccc2)CCCC1
• Canonical SMILES: COC(=O)COc1ccc(cc1)NC(=O)NCC1(CCCC1)c1ccccc1
• InChI: InChI=1S/C22H26N2O4/c1-27-20(25)15-28-19-11-9-18(10-12-19)24-21(26)23-16-22(13-5-6-14-22)17-7-3-2-4-8-17/h2-4,7-12H,5-6,13-16H2,1H3,(H2,23,24,26)
• InChIKey: LYJTZOSVMIXGCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[4-({[(1-phenylcyclopentyl)methyl]carbamoyl}amino)phenoxy]acetate
• IUPAC Traditional name: methyl 2-[4-({[(1-phenylcyclopentyl)methyl]carbamoyl}amino)phenoxy]acetate
• Synonyms: methyl {4-[({[(1-phenylcyclopentyl)methyl]amino}carbonyl)amino]phenoxy}acetate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.178724
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.7488122
• LogD (pH = 7.4): 3.7488122
• Log P: 3.7488122
• Molar Refractivity: 107.4484 cm^3
• Polarizability: 41.38177 Å^3
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.6
• LOG S: -5.06
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 8