3-{2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl}-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methylpropanamide

• ChemBase ID: 374669
• Molecular Formular: C24H27ClN2O3
• Molecular Mass: 426.93578
• Monoisotopic Mass: 426.17102041
• SMILES: N1C(Cc2ccc(Cl)cc2)(CCC(=O)N(CC2Oc3c(C2)cccc3)C)CCC1=O
• Canonical SMILES: Clc1ccc(cc1)CC1(CCC(=O)N1)CCC(=O)N(CC1Cc2c(O1)cccc2)C
• InChI: InChI=1S/C24H27ClN2O3/c1-27(16-20-14-18-4-2-3-5-21(18)30-20)23(29)11-13-24(12-10-22(28)26-24)15-17-6-8-19(25)9-7-17/h2-9,20H,10-16H2,1H3,(H,26,28)
• InChIKey: OHGMMTKYISHJSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl}-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methylpropanamide
• IUPAC Traditional name: 3-{2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl}-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methylpropanamide
• Synonyms: 3-[2-(4-chlorobenzyl)-5-oxo-2-pyrrolidinyl]-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.468956
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4088771
• LogD (pH = 7.4): 3.4088771
• Log P: 3.4088774
• Molar Refractivity: 116.6767 cm^3
• Polarizability: 45.521675 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.08
• LOG S: -4.35
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 7