N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-4-(2-oxopyrrolidin-1-yl)butanamide

• ChemBase ID: 709742
• Molecular Formular: C19H26N2O4
• Molecular Mass: 346.42074
• Monoisotopic Mass: 346.18925732
• SMILES: N1(C(=O)CCC1)CCCC(=O)NCC1Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)CCCN1CCCC1=O
• InChI: InChI=1S/C19H26N2O4/c1-24-16-7-6-15-10-14(13-25-17(15)11-16)12-20-18(22)4-2-8-21-9-3-5-19(21)23/h6-7,11,14H,2-5,8-10,12-13H2,1H3,(H,20,22)
• InChIKey: TWJNGWPKLWPPBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-4-(2-oxopyrrolidin-1-yl)butanamide
• IUPAC Traditional name: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-4-(2-oxopyrrolidin-1-yl)butanamide
• Synonyms: N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-4-(2-oxopyrrolidin-1-yl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.502666
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.69524574
• LogD (pH = 7.4): 0.6952459
• Log P: 0.6952459
• Molar Refractivity: 94.3477 cm^3
• Polarizability: 36.599705 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.0
• LOG S: -2.58
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 7