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

• ChemBase ID: 386617
• Molecular Formular: C20H28N2O4
• Molecular Mass: 360.44732
• Monoisotopic Mass: 360.20490739
• SMILES: N1(C(=O)CCCC1)CCCC(=O)NCC1Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)CCCN1CCCCC1=O
• InChI: InChI=1S/C20H28N2O4/c1-25-17-8-7-16-11-15(14-26-18(16)12-17)13-21-19(23)5-4-10-22-9-3-2-6-20(22)24/h7-8,12,15H,2-6,9-11,13-14H2,1H3,(H,21,23)
• InChIKey: ROXVHQIZSGPQKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.553011
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1398144
• LogD (pH = 7.4): 1.1398146
• Log P: 1.1398146
• Molar Refractivity: 98.9487 cm^3
• Polarizability: 38.4363 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: 1.56
• LOG S: -3.16
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 7