N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-3-[5-oxo-2-(thiophen-3-ylmethyl)pyrrolidin-2-yl]propanamide

• ChemBase ID: 314001
• Molecular Formular: C21H24N2O4S
• Molecular Mass: 400.49126
• Monoisotopic Mass: 400.14567826
• SMILES: N1C(Cc2cscc2)(CCC(=O)NCC2Oc3c(OC2)cccc3)CCC1=O
• Canonical SMILES: O=C(CCC1(CCC(=O)N1)Cc1ccsc1)NCC1COc2c(O1)cccc2
• InChI: InChI=1S/C21H24N2O4S/c24-19(22-12-16-13-26-17-3-1-2-4-18(17)27-16)5-8-21(9-6-20(25)23-21)11-15-7-10-28-14-15/h1-4,7,10,14,16H,5-6,8-9,11-13H2,(H,22,24)(H,23,25)
• InChIKey: RPQZUTVTFAYBDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-3-[5-oxo-2-(thiophen-3-ylmethyl)pyrrolidin-2-yl]propanamide
• IUPAC Traditional name: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-3-[5-oxo-2-(thiophen-3-ylmethyl)pyrrolidin-2-yl]propanamide
• Synonyms: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-3-[5-oxo-2-(3-thienylmethyl)-2-pyrrolidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.791731
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9925138
• LogD (pH = 7.4): 1.9925138
• Log P: 1.9925139
• Molar Refractivity: 105.2656 cm^3
• Polarizability: 41.18063 Å^3
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.42
• LOG S: -2.9
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 7