6-methoxy-N-[2-(1H-pyrrol-1-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase ID: 447035
• Molecular Formular: C17H20N2O3
• Molecular Mass: 300.3523
• Monoisotopic Mass: 300.14739251
• SMILES: C1(C(=O)NCCn2cccc2)Cc2c(OC1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)CC(CO2)C(=O)NCCn1cccc1
• InChI: InChI=1S/C17H20N2O3/c1-21-15-4-5-16-13(11-15)10-14(12-22-16)17(20)18-6-9-19-7-2-3-8-19/h2-5,7-8,11,14H,6,9-10,12H2,1H3,(H,18,20)
• InChIKey: XFSFFPWKMIHUCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-N-[2-(1H-pyrrol-1-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC Traditional name: 6-methoxy-N-[2-(pyrrol-1-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• Synonyms: 6-methoxy-N-[2-(1H-pyrrol-1-yl)ethyl]-3-chromanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.387376
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.043027
• LogD (pH = 7.4): 2.043027
• Log P: 2.043027
• Molar Refractivity: 83.4443 cm^3
• Polarizability: 32.352173 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.04
• LOG S: -3.13
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 5