N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-3-[2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide

• ChemBase ID: 319256
• Molecular Formular: C21H24N2O5
• Molecular Mass: 384.42566
• Monoisotopic Mass: 384.16852188
• SMILES: N1C(Cc2occc2)(CCC(=O)NCC2Oc3c(OC2)cccc3)CCC1=O
• Canonical SMILES: O=C(CCC1(CCC(=O)N1)Cc1ccco1)NCC1COc2c(O1)cccc2
• InChI: InChI=1S/C21H24N2O5/c24-19(22-13-16-14-27-17-5-1-2-6-18(17)28-16)7-9-21(10-8-20(25)23-21)12-15-4-3-11-26-15/h1-6,11,16H,7-10,12-14H2,(H,22,24)(H,23,25)
• InChIKey: FMTQUUJGTCYLHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.480408
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.043617
• LogD (pH = 7.4): 1.0436169
• Log P: 1.0436171
• Molar Refractivity: 100.6611 cm^3
• Polarizability: 39.401703 Å^3
• Polar Surface Area: 89.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.95
• LOG S: -2.29
• Polar Surface Area: 89.8 Å^2
• Rotatable Bonds: 7