methyl 4-{[(2-{1-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-5-oxopyrrolidin-2-yl}ethyl)amino]methyl}benzoate

• ChemBase ID: 743271
• Molecular Formular: C25H30N2O4
• Molecular Mass: 422.5167
• Monoisotopic Mass: 422.22055745
• SMILES: N1(C(=O)CCC1CCNCc1ccc(C(=O)OC)cc1)C[C@@H]1Oc2c(CC1)cccc2
• Canonical SMILES: COC(=O)c1ccc(cc1)CNCCC1CCC(=O)N1C[C@H]1CCc2c(O1)cccc2
• InChI: InChI=1S/C25H30N2O4/c1-30-25(29)20-8-6-18(7-9-20)16-26-15-14-21-11-13-24(28)27(21)17-22-12-10-19-4-2-3-5-23(19)31-22/h2-9,21-22,26H,10-17H2,1H3/t21?,22-/m1/s1
• InChIKey: IZJQXVXKKGMYOL-FOIFJWKZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{[(2-{1-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-5-oxopyrrolidin-2-yl}ethyl)amino]methyl}benzoate
• IUPAC Traditional name: methyl 4-{[(2-{1-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-5-oxopyrrolidin-2-yl}ethyl)amino]methyl}benzoate
• Synonyms: methyl 4-{[(2-{1-[(2R)-3,4-dihydro-2H-chromen-2-ylmethyl]-5-oxo-2-pyrrolidinyl}ethyl)amino]methyl}benzoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.1580832
• LogD (pH = 7.4): 1.3263474
• Log P: 3.315614
• Molar Refractivity: 119.1855 cm^3
• Polarizability: 46.47193 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.78
• LOG S: -4.39
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 8