methyl 2-(4-{[2-(2-methoxyphenyl)pyrrolidine-1-carbonyl]amino}phenoxy)acetate

• ChemBase ID: 574778
• Molecular Formular: C21H24N2O5
• Molecular Mass: 384.42566
• Monoisotopic Mass: 384.16852188
• SMILES: N1(C(=O)Nc2ccc(OCC(=O)OC)cc2)C(c2c(OC)cccc2)CCC1
• Canonical SMILES: COC(=O)COc1ccc(cc1)NC(=O)N1CCCC1c1ccccc1OC
• InChI: InChI=1S/C21H24N2O5/c1-26-19-8-4-3-6-17(19)18-7-5-13-23(18)21(25)22-15-9-11-16(12-10-15)28-14-20(24)27-2/h3-4,6,8-12,18H,5,7,13-14H2,1-2H3,(H,22,25)
• InChIKey: DVSUIRWNFAOPCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(4-{[2-(2-methoxyphenyl)pyrrolidine-1-carbonyl]amino}phenoxy)acetate
• IUPAC Traditional name: methyl 2-{4-[2-(2-methoxyphenyl)pyrrolidine-1-carbonylamino]phenoxy}acetate
• Synonyms: methyl [4-({[2-(2-methoxyphenyl)pyrrolidin-1-yl]carbonyl}amino)phenoxy]acetate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.938217
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8233352
• LogD (pH = 7.4): 2.8233352
• Log P: 2.8233352
• Molar Refractivity: 104.995 cm^3
• Polarizability: 40.233036 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.95
• LOG S: -3.67
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 7