1-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)-4-[2-(1H-pyrrol-1-yl)ethyl]piperazine

• ChemBase ID: 564236
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: C(=O)(C1Cc2c(OC1)c(OC)ccc2)N1CCN(CC1)CCn1cccc1
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)N1CCN(CC1)CCn1cccc1
• InChI: InChI=1S/C21H27N3O3/c1-26-19-6-4-5-17-15-18(16-27-20(17)19)21(25)24-13-11-23(12-14-24)10-9-22-7-2-3-8-22/h2-8,18H,9-16H2,1H3
• InChIKey: NYAZJKLERKJMMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 104.3911 cm^3
• Polarizability: 40.437317 Å^3
• Polar Surface Area: 46.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.36782232
• LogD (pH = 7.4): 1.8831679
• Log P: 2.1138225

供应商提供(Chembridge)

• Polar Surface Area: 46.94 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 0
• Log P: 2.57
• LOG S: -4.09