1-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)-4-(thiophen-3-ylmethyl)piperazine

• ChemBase ID: 783837
• Molecular Formular: C20H24N2O3S
• Molecular Mass: 372.48116
• Monoisotopic Mass: 372.15076364
• SMILES: C(=O)(C1Cc2c(OC1)c(OC)ccc2)N1CCN(Cc2cscc2)CC1
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)N1CCN(CC1)Cc1cscc1
• InChI: InChI=1S/C20H24N2O3S/c1-24-18-4-2-3-16-11-17(13-25-19(16)18)20(23)22-8-6-21(7-9-22)12-15-5-10-26-14-15/h2-5,10,14,17H,6-9,11-13H2,1H3
• InChIKey: JELHUUFIQTYLJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)-4-(thiophen-3-ylmethyl)piperazine
• IUPAC Traditional name: 1-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)-4-(thiophen-3-ylmethyl)piperazine
• Synonyms: 1-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)carbonyl]-4-(3-thienylmethyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3308519
• LogD (pH = 7.4): 2.4416115
• Log P: 2.5134566
• Molar Refractivity: 102.365 cm^3
• Polarizability: 39.623116 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.64
• LOG S: -4.17
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 4