4-(2,3-dihydro-1H-isoindol-2-yl)-N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]butanamide

• ChemBase ID: 385756
• Molecular Formular: C23H28N2O3
• Molecular Mass: 380.48002
• Monoisotopic Mass: 380.20999277
• SMILES: O1c2c(CC(C1)CNC(=O)CCCN1Cc3c(C1)cccc3)cccc2OC
• Canonical SMILES: COc1cccc2c1OCC(C2)CNC(=O)CCCN1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H28N2O3/c1-27-21-9-4-8-18-12-17(16-28-23(18)21)13-24-22(26)10-5-11-25-14-19-6-2-3-7-20(19)15-25/h2-4,6-9,17H,5,10-16H2,1H3,(H,24,26)
• InChIKey: MLCSZHZZURIEBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,3-dihydro-1H-isoindol-2-yl)-N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]butanamide
• IUPAC Traditional name: 4-(1,3-dihydroisoindol-2-yl)-N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]butanamide
• Synonyms: 4-(1,3-dihydro-2H-isoindol-2-yl)-N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.619505
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.1502353
• LogD (pH = 7.4): 1.9226002
• Log P: 2.7170491
• Molar Refractivity: 110.3484 cm^3
• Polarizability: 42.803482 Å^3
• Polar Surface Area: 50.8 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: 2.9
• LOG S: -4.45
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 7